A1JO0
- Molecular formula
- C23 H18 Cl N5 O3
- Molecular weight (g/mol)
- 447.88
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(4-chloranyl-2,7-naphthyridin-1-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
- SMILES
- CC(c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl
- Isomeric SMILES
- C[C@@H](c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl
- InChI
- InChI=1S/C23H18ClN5O3/c1-14(15-5-3-2-4-6-15)27-13-29(28-10-8-19(30)21(31)20(28)23(27)32)22-17-11-25-9-7-16(17)18(24)12-26-22/h2-12,14,31H,13H2,1H3/t14-/m0/s1
- InChIKey
- BFMWIVWPPKENIN-AWEZNQCLSA-N
Chemical & physical properties
- HBA
- 7
- HBD
- 1
- TPSA (Ų)
- 91.56
- cLogP
- 3.59
- Chiral atoms
- 1
- Molar refractivity
- 120.69
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.13
- Formal charge
- 0
Calculated properties
QED0.516
NPScore-0.136960346
SAScore7.94915751