N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C22H26FN3O3 — CID 134227402

About N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134227402) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 134227402
• Molecular Formula: C22H26FN3O3
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.20
• IUPAC Name: N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(F)ccc2OC)C1=O
• InChI: InChI=1S/C22H26FN3O3/c1-14(24-2)21(27)25-18-10-8-15-6-4-5-7-19(15)26(22(18)28)13-16-12-17(23)9-11-20(16)29-3/h4-7,9,11-12,14,18,24H,8,10,13H2,1-3H3,(H,25,27)/t14?,18-/m0/s1
• InChIKey: LWNCCQLYRLGGBN-IBYPIGCZSA-N
• XLogP: 2.41
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134227402) is N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(F)ccc2OC)C1=O.

What is the InChIKey of N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is LWNCCQLYRLGGBN-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14(24-2)21(27)25-18-10-8-15-6-4-5-7-19(15)26(22(18)28)13-16-12-17(23)9-11-20(16)29-3/h4-7,9,11-12,14,18,24H,8,10,13H2,1-3H3,(H,25,27)/t14?,18-/m0/s1.

What are the key properties of N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 399.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134227402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).