Chemical ID: 6839938

Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)F)c4ccc(cc4)F
Chemical ID:
6839938
Name [?]:
N-(4-fluorophenyl)-2-[9-(4-fluorophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]-propanamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)F)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H17F2N3O2S/c1-12(20(28)26-17-9-7-16(24)8-10-17)27-11-25-21-19(22(27)29)18(13(2)30-21)14-3-5-15(23)6-4-14/h3-12H,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:13,1,25,29,26,28,19,21,18,22,8,12,2,24,27,20,17,3,4,14,5,10,30,23,7,16,9,15,11,6/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCSNCNCOCCCONCCCCCCFCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s3;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17F2N3O2S
All Atoms:47
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.332
Area:604.982
Solvation:-4.79259
Coulombic:-50.8051
Bond Count [?]
All:33
Single:22
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:425.452
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.48
LogP (Chemaxon):4.54

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Descriptor Annotations

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