1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C23H31N3O4 — CID 41023235

About 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 41023235) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• PubChem CID: 41023235
• Molecular Formula: C23H31N3O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.23
• IUPAC Name: 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)Oc2ccccc21
• InChI: InChI=1S/C23H31N3O4/c1-17(27)26-16-21(30-20-9-5-4-8-19(20)26)23(29)25-14-10-18(11-15-25)22(28)24-12-6-2-3-7-13-24/h4-5,8-9,18,21H,2-3,6-7,10-16H2,1H3/t21-/m1/s1
• InChIKey: BJEIIKLKZAKDCW-OAQYLSRUSA-N
• XLogP: 2.44
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The IUPAC name of 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 41023235) is 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

What is the SMILES notation for 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The canonical SMILES for 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1C[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)Oc2ccccc21.

What is the InChIKey of 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The InChIKey is BJEIIKLKZAKDCW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17(27)26-16-21(30-20-9-5-4-8-19(20)26)23(29)25-14-10-18(11-15-25)22(28)24-12-6-2-3-7-13-24/h4-5,8-9,18,21H,2-3,6-7,10-16H2,1H3/t21-/m1/s1.

What are the key properties of 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 41023235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).