A1JD4
- Molecular formula
- C23 H23 N3 O5
- Molecular weight (g/mol)
- 421.45
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
- SMILES
- Cc1ccc2ccc(cc2n1)C(C)OC3=CN4CC5COCCN5C(=O)C4=C(C3=O)O
- Isomeric SMILES
- Cc1ccc2ccc(cc2n1)[C@H](C)OC3=CN4C[C@H]5COCCN5C(=O)C4=C(C3=O)O
- InChI
- InChI=1S/C23H23N3O5/c1-13-3-4-15-5-6-16(9-18(15)24-13)14(2)31-19-11-25-10-17-12-30-8-7-26(17)23(29)20(25)22(28)21(19)27/h3-6,9,11,14,17,28H,7-8,10,12H2,1-2H3/t14-,17-/m0/s1
- InChIKey
- DPINYONVCPWSBW-YOEHRIQHSA-N
Chemical & physical properties
- HBA
- 7
- HBD
- 1
- TPSA (Ų)
- 93.89
- cLogP
- 2.41
- Chiral atoms
- 2
- Molar refractivity
- 113.53
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.35
- Formal charge
- 0
Calculated properties
QED0.698
NPScore-0.071565364
SAScore7.401479444