ChemDB: Chemical Search
Download
Chemical ID: 7409360
Chemical ID:
7409360
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCc5ccc(cc5)OC)O
InChi [?]:
InChI=1/C27H23ClFN3O3/c1-15-13-22(33)19(14-20(15)28)24-23-25(31-30-24)27(34)32(26(23)18-5-3-4-6-21(18)29)12-11-16-7-9-17(35-2)10-8-16/h3-10,13-14,26,33H,11-12H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,34,20,21,19,22,28,32,29,31,26,25,3,6,2,27,30,18,5,7,23,4,10,9,11,17,14,8,24,13,12,16,35,15,33/E:(7,8)(9,10)/rA:35cCCCCCCCClCCCNNCONCCCCCCCFCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s23;s16;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23ClFN3O3 |
All Atoms: | 58 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9979 |
Area: | 695.451 |
Solvation: | -5.38838 |
Coulombic: | -57.1355 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 491.941 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.56 |
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 |
---|