N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 227653
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1c2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25N3O3/c23-18-12-25-17-7-6-13(10-15(17)21-18)19(24)20-11-14-4-3-9-22-8-2-1-5-16(14)22/h6-7,10,14,16H,1-5,8-9,11-12H2,(H,20,24)(H,21,23)/t14-,16+/m0/s1
• InChIKey: KQQQOQSNCHKHQS-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxamide

Database IDs

• PubChem SID: 164283563
• PubChem CID: 71754778

CALCULATED PROPERTIES

• Acid pKa: 11.471495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.100956
• LogD (pH = 7.4): -0.7699812
• Log P: 1.2680271
• Molar Refractivity: 96.7827 cm^3
• Polarizability: 36.48544 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds