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Chemical ID: 6839938
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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