3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

C27H27N5O4 — CID 172636670

About 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636670) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
• PubChem CID: 172636670
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
• SMILES: CN1C(=O)[C@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(C#CC3(O)CCCC3)cc21
• InChI: InChI=1S/C27H27N5O4/c1-32-21-15-19(11-14-27(35)12-5-6-13-27)9-10-22(21)36-17-20(26(32)34)28-25(33)24-29-23(30-31-24)16-18-7-3-2-4-8-18/h2-4,7-10,15,20,23,35H,5-6,12-13,16-17H2,1H3,(H,28,33)/t20-,23?/m1/s1
• InChIKey: BINNARCIGUYXAT-PPUHSXQSSA-N
• XLogP: 2.62
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 172636670) is 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

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

The canonical SMILES for 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(C#CC3(O)CCCC3)cc21.

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

The InChIKey is BINNARCIGUYXAT-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-32-21-15-19(11-14-27(35)12-5-6-13-27)9-10-22(21)36-17-20(26(32)34)28-25(33)24-29-23(30-31-24)16-18-7-3-2-4-8-18/h2-4,7-10,15,20,23,35H,5-6,12-13,16-17H2,1H3,(H,28,33)/t20-,23?/m1/s1.

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

3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).