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Chemical ID: 6044759
Chemical ID:
6044759
Name [?]:
8-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccc(cc3)OC)C(=O)N(C2)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C21H20FN3O3/c1-24-17-12-25(11-13-3-7-15(22)8-4-13)20(26)18(17)19(23-21(24)27)14-5-9-16(28-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,16,23,27,10,14,24,26,11,13,21,20,22,9,25,12,3,4,5,17,7,28,6,2,19,18,8,15/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCNCCCNCOCCCCCCOCCONCCCCCCCCF/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s12;s15;s4;d17;s17;s3s19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.03381 |
Area: | 569.446 |
Solvation: | -5.20234 |
Coulombic: | -58.6339 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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