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Chemical ID: 7406001
Chemical ID:
7406001
Name [?]:
3-[(4-fluorophenyl)methyl]-8-(2-hydroxyphenyl)-2-(4-hydroxyphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)O)Cc5ccc(cc5)F)O
InChi [?]:
InChI=1/C24H18FN3O3/c25-16-9-5-14(6-10-16)13-28-23(15-7-11-17(29)12-8-15)20-21(26-27-22(20)24(28)31)18-3-1-2-4-19(18)30/h1-12,23,29-30H,13H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,25,29,17,21,26,28,18,20,23,24,16,27,19,5,4,8,7,9,15,12,30,11,10,14,22,31,13/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCCCCCCNNCONCCCCCCCOCCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;d12;s12;s8s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18FN3O3 |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.36952 |
Area: | 601.983 |
Solvation: | -5.68006 |
Coulombic: | -65.2991 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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