N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide

C27H29FN4O3 — CID 99748402

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide (PubChem CID 99748402) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide
• PubChem CID: 99748402
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide
• SMILES: C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C27H29FN4O3/c1-18(19-7-9-22(28)10-8-19)30-26(33)21-11-13-31(14-12-21)27(34)25-23-16-35-24(15-32(23)17-29-25)20-5-3-2-4-6-20/h2-10,17-18,21,24H,11-16H2,1H3,(H,30,33)/t18-,24-/m0/s1
• InChIKey: OKJCKBMARVPAAI-UUOWRZLLSA-N
• XLogP: 4.02
• 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	476.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide (CID 99748402) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-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-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide is C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc(F)cc1.

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

The InChIKey is OKJCKBMARVPAAI-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18(19-7-9-22(28)10-8-19)30-26(33)21-11-13-31(14-12-21)27(34)25-23-16-35-24(15-32(23)17-29-25)20-5-3-2-4-6-20/h2-10,17-18,21,24H,11-16H2,1H3,(H,30,33)/t18-,24-/m0/s1.

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 99748402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).