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

• ChemBase ID: 129675
• Molecular Formular: C23H23ClN6O2
• Molecular Mass: 450.92072
• Monoisotopic Mass: 450.15710169
• SMILES: n1ccnn1c1ccc(C)cc1C(=O)N1CCN(CCC1C)c1nc2cc(ccc2o1)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCN(CCC1C)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
• InChIKey: JYTNQNCOQXFQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{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: suvorexant
• Synonyms: Suvorexant

Database IDs

• CAS Number: 1030377-33-3
• PubChem SID: 162223964
• PubChem CID: 57505028; 24965990
• Wikipedia Title: Suvorexant

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.039397
• 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