5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C27H27N5O5 — CID 170651034

About 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 170651034) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 170651034
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](n2nc(C(N)=O)nc2Cc2ccccc2)COc2ccc(C#C[C@H]3CCO[C@H](O)C3)cc21
• InChI: InChI=1S/C27H27N5O5/c1-31-20-13-18(7-8-19-11-12-36-24(33)15-19)9-10-22(20)37-16-21(27(31)35)32-23(29-26(30-32)25(28)34)14-17-5-3-2-4-6-17/h2-6,9-10,13,19,21,24,33H,11-12,14-16H2,1H3,(H2,28,34)/t19-,21-,24-/m0/s1
• InChIKey: LRHUXOWZQVWNCE-PTLVVNQVSA-N
• XLogP: 1.66
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 170651034) is 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](n2nc(C(N)=O)nc2Cc2ccccc2)COc2ccc(C#C[C@H]3CCO[C@H](O)C3)cc21.

What is the InChIKey of 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is LRHUXOWZQVWNCE-PTLVVNQVSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-31-20-13-18(7-8-19-11-12-36-24(33)15-19)9-10-22(20)37-16-21(27(31)35)32-23(29-26(30-32)25(28)34)14-17-5-3-2-4-6-17/h2-6,9-10,13,19,21,24,33H,11-12,14-16H2,1H3,(H2,28,34)/t19-,21-,24-/m0/s1.

What are the key properties of 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170651034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).