N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

C27H26N4O5 — CID 45174386

About N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (PubChem CID 45174386) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• PubChem CID: 45174386
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)Cc2ccccc2O1
• InChI: InChI=1S/C27H26N4O5/c1-35-23-9-5-3-7-19(23)24-16-31(15-18-6-2-4-8-22(18)36-24)13-12-28-25(32)17-10-11-20-21(14-17)30-27(34)26(33)29-20/h2-11,14,24H,12-13,15-16H2,1H3,(H,28,32)(H,29,33)(H,30,34)
• InChIKey: FPELIASUHKUONL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 116.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?

The IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (CID 45174386) is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.

What is the SMILES notation for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?

The canonical SMILES for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is COc1ccccc1C1CN(CCNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)Cc2ccccc2O1.

What is the InChIKey of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?

The InChIKey is FPELIASUHKUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-35-23-9-5-3-7-19(23)24-16-31(15-18-6-2-4-8-22(18)36-24)13-12-28-25(32)17-10-11-20-21(14-17)30-27(34)26(33)29-20/h2-11,14,24H,12-13,15-16H2,1H3,(H,28,32)(H,29,33)(H,30,34).

What are the key properties of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is sourced from PubChem (CID 45174386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).