ChemDB: Chemical Search
Download
Chemical ID: 6767125
Chemical ID:
6767125
Name [?]:
N-(2-bromo-4-methyl-phenyl)-3-[(2-fluorophenyl)methyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2c(c3c(s2)ncn(c3=O)Cc4ccccc4F)C
InChi [?]:
InChI=1/C22H17BrFN3O2S/c1-12-7-8-17(15(23)9-12)26-20(28)19-13(2)18-21(30-19)25-11-27(22(18)29)10-14-5-3-4-6-16(14)24/h3-9,11H,10H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,25,26,24,27,3,4,7,22,18,2,13,23,6,28,5,14,12,10,15,20,8,29,17,9,19,11,21,16/rA:30nCCCCCCCBrNCOCCCCSNCNCOCCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;d14;s12s15;s15;d17;s18;s14s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrFN3O2S |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5713 |
Area: | 621.687 |
Solvation: | -3.9709 |
Coulombic: | -47.9717 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 486.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|