9-methoxy-3-methyl-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 366547
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C
• InChI: InChI=1S/C21H25N3O3/c1-22-9-8-17-20(18(27-2)13-19(25)24(17)12-11-22)21(26)23-10-7-15-5-3-4-6-16(15)14-23/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: RGTGAANIFIFPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-methyl-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-methyl-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-methyl-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.90060985
• LogD (pH = 7.4): 0.41851994
• Log P: 0.5465209
• Molar Refractivity: 107.1085 cm^3
• Polarizability: 39.91466 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -1.82
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 1