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Chemical ID: 7967065
Chemical ID:
7967065
Name [?]:
[9-amino-4-(2-methoxy-5-methyl-phenyl)-2-(trifluoromethyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(4-methoxyphenyl)-methanone
SMILES [?]:
Cc1ccc(c(c1)c2cc(c3c(c(oc3n2)C(=O)c4ccc(cc4)OC)N)C(F)(F)F)OC
InChi [?]:
InChI=1/C24H19F3N2O4/c1-12-4-9-18(32-3)15(10-12)17-11-16(24(25,26)27)19-20(28)22(33-23(19)29-17)21(30)13-5-7-14(31-2)8-6-13/h4-11H,28H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,33,3,20,24,21,23,4,7,9,2,19,22,6,10,8,5,11,12,17,13,15,28,29,30,31,27,16,18,25,32,14/E:(5,6)(7,8)(25,26,27)/rA:33nCCCCCCCCCCCCCOCNCOCCCCCCOCNCFFFOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s11;d12;s13;d11s14;d8s15;s13;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s12;s10;s28;s28;s28;s5;s32;/rC:-.2318,1.5074,.0279;-.1889,.001,.0169;-.1908,-.6801,-1.1884;-.1517,-2.0608,-1.2096;-.1101,-2.7728,-.0211;-.108,-2.0876,1.1989;-.1421,-.6936,1.2077;-.0643,-2.8389,2.4743;-.0687,-2.1363,3.683;-.0287,-2.8305,4.8625;.0154,-4.2275,4.8075;.0651,-5.2873,5.8189;.0929,-6.4765,5.112;.064,-6.2076,3.7868;.0176,-4.8799,3.56;-.0272,-4.1634,2.4461;.1438,-7.7678,5.6842;.2642,-7.8955,6.8904;.0511,-8.9629,4.8202;.0508,-8.8238,3.4301;-.0353,-9.9402,2.6282;-.1216,-11.204,3.2002;-.1216,-11.3465,4.5827;-.0305,-10.2353,5.3913;-.2067,-12.3019,2.4065;-.2814,-13.4344,3.2748;.0808,-5.131,7.1939;-.0315,-2.1084,6.1853;-.0787,-.728,5.9629;-1.1507,-2.4997,6.9278;1.1324,-2.4272,6.893;-.0721,-4.13,-.0405;-.0856,-4.5239,-1.4141;
Chemical Details
Atom Count
Formula: | C7H13N3 |
All Atoms: | 52 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75913 |
Area: | 631.023 |
Solvation: | -6.01644 |
Coulombic: | -72.2628 |
Bond Count [?]
All: | 55 |
Single: | 44 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.414 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.27 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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