1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide

C27H29FN4O3 — CID 99756700

About 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide

1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 99756700) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 99756700
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1
• InChI: InChI=1S/C27H29FN4O3/c1-18-3-2-4-19(13-18)14-29-26(33)21-9-11-31(12-10-21)27(34)25-23-16-35-24(15-32(23)17-30-25)20-5-7-22(28)8-6-20/h2-8,13,17,21,24H,9-12,14-16H2,1H3,(H,29,33)/t24-/m1/s1
• InChIKey: SWBFMHBAVOBTSV-XMMPIXPASA-N
• XLogP: 3.77
• 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	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide (CID 99756700) is 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide is Cc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1.

What is the InChIKey of 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide?

The InChIKey is SWBFMHBAVOBTSV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-3-2-4-19(13-18)14-29-26(33)21-9-11-31(12-10-21)27(34)25-23-16-35-24(15-32(23)17-30-25)20-5-7-22(28)8-6-20/h2-8,13,17,21,24H,9-12,14-16H2,1H3,(H,29,33)/t24-/m1/s1.

What are the key properties of 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide?

1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carbonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 99756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).