Chemical ID: 7967022

CCc1ccc(c(c1)c2cc(c3c(c(oc3n2)C(=O)c4ccc(cc4)F)N)C)OC
Chemical ID:
7967022
Name [?]:
[9-amino-4-(5-ethyl-2-methoxy-phenyl)-2-methyl-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(4-fluorophenyl)-methanone
SMILES [?]:
CCc1ccc(c(c1)c2cc(c3c(c(oc3n2)C(=O)c4ccc(cc4)F)N)C)OC
InChi [?]:
InChI=1/C24H21FN2O3/c1-4-14-5-10-19(29-3)17(12-14)18-11-13(2)20-21(26)23(30-24(20)27-18)22(28)15-6-8-16(25)9-7-15/h5-12H,4,26H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,30,2,4,21,25,22,24,5,10,8,11,3,20,23,7,9,6,12,13,18,14,16,26,27,17,19,29,15/E:(6,7)(8,9)/rA:30nCCCCCCCCCCCCCCOCNCOCCCCCCFNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;d13;s14;d12s15;d9s16;s14;d18;s18;s20;d21;s22;d23;d20s24;s23;s13;s11;s6;s29;/rC:-.0678,1.3267,.0956;-.0201,-.2024,.0763;.6865,-.6673,-1.171;-.0379,-.8999,-2.3277;.6,-1.3262,-3.4765;1.972,-1.5236,-3.4767;2.7071,-1.2894,-2.3093;2.053,-.8539,-1.1574;4.1733,-1.4973,-2.299;4.8894,-1.2635,-1.1212;6.2449,-1.456,-1.1109;6.8621,-1.8828,-2.2915;8.2456,-2.1895,-2.6661;8.1972,-2.5636,-3.9978;6.9173,-2.503,-4.431;6.0884,-2.1019,-3.447;4.7784,-1.9064,-3.4049;9.3087,-2.9479,-4.7807;10.434,-2.8755,-4.3182;9.1068,-3.4378,-6.1611;7.8375,-3.3941,-6.7414;7.6548,-3.8522,-8.0287;8.7285,-4.3557,-8.747;9.991,-4.4013,-8.1755;10.1858,-3.9405,-6.891;8.5439,-4.8037,-10.0081;9.366,-2.1195,-1.8573;7.0509,-1.2139,.1392;2.6002,-1.943,-4.6051;1.5929,-2.0905,-5.6079;

Chemical Details

Atom Count
Formula:C10H9NO
All Atoms:51
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.6056
Area:614.123
Solvation:-4.74745
Coulombic:-52.4553
Bond Count [?]
All:54
Single:43
Double:11
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.434
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:6.49
LogP (Chemaxon):5.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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