3-[(2,6-difluorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 355455
• Molecular Formular: C22H25F2N3O3S
• Molecular Mass: 449.5140064
• Monoisotopic Mass: 449.15846912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1F)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H25F2N3O3S/c1-30-19-13-20(28)27-8-7-25(14-15-16(23)3-2-4-17(15)24)6-5-18(27)21(19)22(29)26-9-11-31-12-10-26/h2-4,13H,5-12,14H2,1H3
• InChIKey: OQJABVDSYGJZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(2,6-difluorobenzyl)-9-methoxy-10-(4-thiomorpholinylcarbonyl)-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): 0.5151183
• LogD (pH = 7.4): 1.1352582
• Log P: 1.153195
• Molar Refractivity: 119.5918 cm^3
• Polarizability: 44.22819 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.64
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3