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

C22H26IN3O3 — CID 134227440

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

N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134227440) has the molecular formula C22H26IN3O3 and a molecular weight of 507.37 g/mol. Its IUPAC name is N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 134227440
• Molecular Formula: C22H26IN3O3
• Molecular Weight: 507.37 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-[(3S)-1-[(5-iodo-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(I)ccc2OC)C1=O
• InChI: InChI=1S/C22H26IN3O3/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: NNOODPFOPSZHKW-IBYPIGCZSA-N
• XLogP: 2.87
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134227440) is N-[(3S)-1-[(5-iodo-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-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(3S)-1-[(5-iodo-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(I)ccc2OC)C1=O.

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

The InChIKey is NNOODPFOPSZHKW-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H26IN3O3/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-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 507.37 g/mol, XLogP of 2.87, 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-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134227440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).