Chemical ID: 6897977

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)F
Chemical ID:
6897977
Name [?]:
2-[7-(4-fluorophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H20FN3O2S/c1-13-4-10-18(11-5-13)26-21(28)14(2)27-12-25-22-20(23(27)29)19(15(3)30-22)16-6-8-17(24)9-7-16/h4-12,14H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,12,23,3,7,25,29,26,28,4,6,14,2,11,21,24,27,5,20,17,9,16,18,30,15,8,13,10,19,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20FN3O2S
All Atoms:50
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.5065
Area:619.29
Solvation:-3.97578
Coulombic:-47.7291
Bond Count [?]
All:33
Single:22
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:421.488
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.76
LogP (Chemaxon):4.87

Name Annotations

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Descriptor Annotations

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