3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C24H26N4O3 — CID 25352199

About 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 25352199) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• PubChem CID: 25352199
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• SMILES: O=C([C@H]1CN(C(=O)CCn2cnc3ccccc32)c2ccccc2O1)N1CCCCC1
• InChI: InChI=1S/C24H26N4O3/c29-23(12-15-27-17-25-18-8-2-3-9-19(18)27)28-16-22(24(30)26-13-6-1-7-14-26)31-21-11-5-4-10-20(21)28/h2-5,8-11,17,22H,1,6-7,12-16H2/t22-/m1/s1
• InChIKey: OCRDAHCOODEANM-JOCHJYFZSA-N
• XLogP: 3.23
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 25352199) is 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

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

The canonical SMILES for 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is O=C([C@H]1CN(C(=O)CCn2cnc3ccccc32)c2ccccc2O1)N1CCCCC1.

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

The InChIKey is OCRDAHCOODEANM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-23(12-15-27-17-25-18-8-2-3-9-19(18)27)28-16-22(24(30)26-13-6-1-7-14-26)31-21-11-5-4-10-20(21)28/h2-5,8-11,17,22H,1,6-7,12-16H2/t22-/m1/s1.

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

3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 418.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 25352199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).