5-chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole

• ChemBase ID: 313131
• Molecular Formular: C23H23ClN6O2
• Molecular Mass: 450.92072
• Monoisotopic Mass: 450.15710169
• SMILES: c1c(cc2c(c1)oc(n2)N1CC[C@H](N(CC1)C(=O)c1cc(ccc1n1nccn1)C)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1
• InChI: InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
• InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
• Synonyms: Suvorexant(MK-4305)

Database IDs

• CAS Number: 1030377-33-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0393977
• LogD (pH = 7.4): 4.0394
• Log P: 4.0394
• Molar Refractivity: 134.3566 cm^3
• Polarizability: 47.53192 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: OX Receptor

Product Information

• Salt Data: Free Base