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

C24H25F2N3O3 — CID 69213955

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

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 69213955) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
• PubChem CID: 69213955
• Molecular Formula: C24H25F2N3O3
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.19
• IUPAC Name: (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
• SMILES: C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1CC=C[C@@H](c2ccccc2)N(C)C1=O
• InChI: InChI=1S/C24H25F2N3O3/c1-15(27)23(31)29(22(30)13-16-11-18(25)14-19(26)12-16)21-10-6-9-20(28(2)24(21)32)17-7-4-3-5-8-17/h3-9,11-12,14-15,20-21H,10,13,27H2,1-2H3/t15-,20-,21-/m0/s1
• InChIKey: JHYRZFQTRNBFGF-JHVJFLLYSA-N
• XLogP: 2.74
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide (CID 69213955) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide.

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

The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1CC=C[C@@H](c2ccccc2)N(C)C1=O.

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

The InChIKey is JHYRZFQTRNBFGF-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-15(27)23(31)29(22(30)13-16-11-18(25)14-19(26)12-16)21-10-6-9-20(28(2)24(21)32)17-7-4-3-5-8-17/h3-9,11-12,14-15,20-21H,10,13,27H2,1-2H3/t15-,20-,21-/m0/s1.

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

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 441.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 69213955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).