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Chemical ID: 7381161
Chemical ID:
7381161
Name [?]:
2-(2-fluorophenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCCO)O)C
InChi [?]:
InChI=1/C22H22FN3O3/c1-12-10-13(2)21(28)15(11-12)18-17-19(25-24-18)22(29)26(8-5-9-27)20(17)14-6-3-4-7-16(14)23/h3-4,6-7,10-11,20,27-28H,5,8-9H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,19,20,25,18,21,24,26,3,7,2,4,17,6,22,9,8,10,16,5,13,23,12,11,15,27,28,14/rA:29cCCCCCCCCCCNNCONCCCCCCCFCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s22;s15;s24;s25;s26;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O3 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.54811 |
Area: | 587.228 |
Solvation: | -5.13258 |
Coulombic: | -65.1277 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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