Chemical ID: 6897940

Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccccc3)c4ccc(cc4)F
Chemical ID:
6897940
Name [?]:
2-[9-(4-fluorophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]-N-phenyl-propanamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccccc3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H18FN3O2S/c1-13(20(27)25-17-6-4-3-5-7-17)26-12-24-21-19(22(26)28)18(14(2)29-21)15-8-10-16(23)11-9-15/h3-13H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:13,1,20,19,21,18,22,24,28,25,27,8,12,2,23,26,17,3,4,14,5,10,29,7,16,9,15,11,6/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCSNCNCOCCCONCCCCCCCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s3;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18FN3O2S
All Atoms:47
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.9647
Area:597.945
Solvation:-3.98393
Coulombic:-47.9653
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:407.462
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.32
LogP (Chemaxon):4.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue