2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide

C20H27N3O3 — CID 167938631

About 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide

2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide (PubChem CID 167938631) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
• PubChem CID: 167938631
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)N2CCC2CC2CCCC2)COc2ccccc21
• InChI: InChI=1S/C20H27N3O3/c1-22-17-8-4-5-9-18(17)26-13-16(19(22)24)21-20(25)23-11-10-15(23)12-14-6-2-3-7-14/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,25)/t15?,16-/m0/s1
• InChIKey: NLNYYHYLRFCNCX-LYKKTTPLSA-N
• XLogP: 2.77
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide?

The IUPAC name of 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide (CID 167938631) is 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide.

What is the SMILES notation for 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide?

The canonical SMILES for 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide is CN1C(=O)[C@@H](NC(=O)N2CCC2CC2CCCC2)COc2ccccc21.

What is the InChIKey of 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide?

The InChIKey is NLNYYHYLRFCNCX-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-22-17-8-4-5-9-18(17)26-13-16(19(22)24)21-20(25)23-11-10-15(23)12-14-6-2-3-7-14/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,21,25)/t15?,16-/m0/s1.

What are the key properties of 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide?

2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 167938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).