N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C28H32N6O4 — CID 158676681

About N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 158676681) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 158676681
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(Cn2cnc(C(=O)N[C@H]3COc4ccc(N5CC6(CCOCC6)C5)cc4N(C)C3=O)n2)cc1
• InChI: InChI=1S/C28H32N6O4/c1-19-3-5-20(6-4-19)14-34-18-29-25(31-34)26(35)30-22-15-38-24-8-7-21(13-23(24)32(2)27(22)36)33-16-28(17-33)9-11-37-12-10-28/h3-8,13,18,22H,9-12,14-17H2,1-2H3,(H,30,35)/t22-/m0/s1
• InChIKey: AMAINHMEYKRHRJ-QFIPXVFZSA-N
• XLogP: 2.41
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 158676681) is N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(Cn2cnc(C(=O)N[C@H]3COc4ccc(N5CC6(CCOCC6)C5)cc4N(C)C3=O)n2)cc1.

What is the InChIKey of N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is AMAINHMEYKRHRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-19-3-5-20(6-4-19)14-34-18-29-25(31-34)26(35)30-22-15-38-24-8-7-21(13-23(24)32(2)27(22)36)33-16-28(17-33)9-11-37-12-10-28/h3-8,13,18,22H,9-12,14-17H2,1-2H3,(H,30,35)/t22-/m0/s1.

What are the key properties of N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide?

N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158676681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).