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Chemical ID: 6898299
Chemical ID:
6898299
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-(4-methoxyphenyl)-propanamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H20FN3O3S/c1-13(21(28)26-17-8-10-18(30-3)11-9-17)27-12-25-22-20(23(27)29)19(14(2)31-22)15-4-6-16(24)7-5-15/h4-13H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:13,1,24,26,30,27,29,18,22,19,21,8,12,2,25,28,17,20,3,4,14,5,10,31,7,16,9,15,11,23,6/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCSNCNCOCCCONCCCCCCOCCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s3;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3O3S |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6416 |
Area: | 635.717 |
Solvation: | -5.25133 |
Coulombic: | -54.1461 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.24 |
LogP (Chemaxon): | 4.15 |
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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