(2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide

C27H31F2N3O3 — CID 69212513

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide (PubChem CID 69212513) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide
• PubChem CID: 69212513
• Molecular Formula: C27H31F2N3O3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide
• SMILES: CC(C)CN1C(=O)[C@H](N(C(=O)Cc2cc(F)cc(F)c2)[C@@H](C)C(N)=O)CC=C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H31F2N3O3/c1-17(2)16-31-23(20-8-5-4-6-9-20)10-7-11-24(27(31)35)32(18(3)26(30)34)25(33)14-19-12-21(28)15-22(29)13-19/h4-10,12-13,15,17-18,23-24H,11,14,16H2,1-3H3,(H2,30,34)/t18-,23-,24+/m0/s1
• InChIKey: ROURUYFESGZNAR-GKVQRAMASA-N
• XLogP: 3.76
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide?

The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide (CID 69212513) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide.

What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide?

The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide is CC(C)CN1C(=O)[C@H](N(C(=O)Cc2cc(F)cc(F)c2)[C@@H](C)C(N)=O)CC=C[C@H]1c1ccccc1.

What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide?

The InChIKey is ROURUYFESGZNAR-GKVQRAMASA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-17(2)16-31-23(20-8-5-4-6-9-20)10-7-11-24(27(31)35)32(18(3)26(30)34)25(33)14-19-12-21(28)15-22(29)13-19/h4-10,12-13,15,17-18,23-24H,11,14,16H2,1-3H3,(H2,30,34)/t18-,23-,24+/m0/s1.

What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide?

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide has a molecular weight of 483.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]-[(2S,6R)-1-(2-methylpropyl)-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]propanamide is sourced from PubChem (CID 69212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).