Chemical ID: 7381161

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCCO)O)C
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

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Experimental Annotations

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Descriptor Annotations

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