N-{2',4',6'-trioxo-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-3-yl}acetamide

• ChemBase ID: 204887
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C12(C(=O)NC(=O)NC1=O)C1N(c3c(C2)cc(NC(=O)C)cc3)CCCCC1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1)Cc1cc(ccc1N1C2CCCCC1)NC(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-11(24)20-13-6-7-14-12(9-13)10-19(15-5-3-2-4-8-23(14)15)16(25)21-18(27)22-17(19)26/h6-7,9,15H,2-5,8,10H2,1H3,(H,20,24)(H2,21,22,25,26,27)
• InChIKey: CUDNMHDNCXSGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2',4',6'-trioxo-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-3-yl}acetamide
• IUPAC Traditional name: N-{2',4',6'-trioxo-6a,7,8,9,10,11-hexahydro-5H-spiro[azepino[1,2-a]quinoline-6,3'-[1,5]diazinane]-3-yl}acetamide

Database IDs

• PubChem SID: 164260797
• PubChem CID: 3773514

CALCULATED PROPERTIES

• Acid pKa: 8.165145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3389993
• LogD (pH = 7.4): 1.276539
• Log P: 1.3445921
• Molar Refractivity: 98.9645 cm^3
• Polarizability: 36.983467 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds