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Chemical ID: 6897940
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
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Experimental Annotations
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Descriptor Annotations
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