N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide

C26H26ClFN4O3 — CID 91889498

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 91889498) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide
• PubChem CID: 91889498
• Molecular Formula: C26H26ClFN4O3
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1Cl)C1CCN(C(=O)c2ncn3c2COC(c2ccccc2)C3)CC1
• InChI: InChI=1S/C26H26ClFN4O3/c27-21-12-20(28)7-6-19(21)13-29-25(33)18-8-10-31(11-9-18)26(34)24-22-15-35-23(14-32(22)16-30-24)17-4-2-1-3-5-17/h1-7,12,16,18,23H,8-11,13-15H2,(H,29,33)
• InChIKey: WFFNBHNIGHEGEU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide?

The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide (CID 91889498) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide?

The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1Cl)C1CCN(C(=O)c2ncn3c2COC(c2ccccc2)C3)CC1.

What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide?

The InChIKey is WFFNBHNIGHEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c27-21-12-20(28)7-6-19(21)13-29-25(33)18-8-10-31(11-9-18)26(34)24-22-15-35-23(14-32(22)16-30-24)17-4-2-1-3-5-17/h1-7,12,16,18,23H,8-11,13-15H2,(H,29,33).

What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide?

N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 91889498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).