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

C27H27N3O2 — CID 134238865

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

(2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134238865) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 134238865
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: C#Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)NC)CCc2ccccc21
• InChI: InChI=1S/C27H27N3O2/c1-4-19-13-14-20-9-5-7-11-22(20)23(19)17-30-25-12-8-6-10-21(25)15-16-24(27(30)32)29-26(31)18(2)28-3/h1,5-14,18,24,28H,15-17H2,2-3H3,(H,29,31)/t18-,24?/m0/s1
• InChIKey: SGYSGSCMCIQNCM-VEXWJQHLSA-N
• XLogP: 3.39
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134238865) is (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is C#Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)NC)CCc2ccccc21.

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

The InChIKey is SGYSGSCMCIQNCM-VEXWJQHLSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-4-19-13-14-20-9-5-7-11-22(20)23(19)17-30-25-12-8-6-10-21(25)15-16-24(27(30)32)29-26(31)18(2)28-3/h1,5-14,18,24,28H,15-17H2,2-3H3,(H,29,31)/t18-,24?/m0/s1.

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

(2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 425.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).