Chemical ID: 7387422

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCO)O)C
Chemical ID:
7387422
Name [?]:
2-(2-fluorophenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(2-hydroxyethyl)-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)CCO)O)C
InChi [?]:
InChI=1/C21H20FN3O3/c1-11-9-12(2)20(27)14(10-11)17-16-18(24-23-17)21(28)25(7-8-26)19(16)13-5-3-4-6-15(13)22/h3-6,9-10,19,26-27H,7-8H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,19,20,18,21,24,25,3,7,2,4,17,6,22,9,8,10,16,5,13,23,12,11,15,26,27,14/rA:28cCCCCCCCCCCNNCONCCCCCCCFCCOOC/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;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20FN3O3
All Atoms:48
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.10667
Area:552.793
Solvation:-4.71316
Coulombic:-65.3702
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:381.4
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.1
LogP (Chemaxon):3.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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