ChemDB: Chemical Search
Download
Chemical ID: 6824407
Chemical ID:
6824407
Name [?]:
N-(4-fluorophenyl)-9-(1-naphthylmethyl)-5-oxo-2,4,7,8,9-pentazabicyclo[4.3.0]nona-2,7,10-triene-3-carboxamide
SMILES [?]:
c1ccc2c(c1)cccc2Cn3c4c(c(=O)[nH]c(n4)C(=O)Nc5ccc(cc5)F)nn3
InChi [?]:
InChI=1/C22H15FN6O2/c23-15-8-10-16(11-9-15)24-22(31)19-25-20-18(21(30)26-19)27-28-29(20)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H,24,31)(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,9,3,25,27,24,28,11,5,10,26,23,4,14,18,13,15,20,29,22,19,17,30,31,12,16,21/E:(8,9)(10,11)/rA:31nCCCCCCCCCCCNCCCONCNCONCCCCCCFNN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s14;d15;s15;s17;s13d18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s14;s12d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15FN6O2 |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2142 |
Area: | 574.401 |
Solvation: | -4.14581 |
Coulombic: | -60.6093 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.59 |
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 |
---|