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

C25H28N4O2 — CID 134238788

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

(2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 134238788) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• PubChem CID: 134238788
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC1CCc2ccccc2N(Cc2c(C)cnc3ccccc23)C1=O
• InChI: InChI=1S/C25H28N4O2/c1-16-14-27-21-10-6-5-9-19(21)20(16)15-29-23-11-7-4-8-18(23)12-13-22(25(29)31)28-24(30)17(2)26-3/h4-11,14,17,22,26H,12-13,15H2,1-3H3,(H,28,30)/t17-,22?/m0/s1
• InChIKey: FYBGVJAUTIOVHR-LBOXEOMUSA-N
• XLogP: 3.12
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 134238788) is (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CN[C@@H](C)C(=O)NC1CCc2ccccc2N(Cc2c(C)cnc3ccccc23)C1=O.

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

The InChIKey is FYBGVJAUTIOVHR-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16-14-27-21-10-6-5-9-19(21)20(16)15-29-23-11-7-4-8-18(23)12-13-22(25(29)31)28-24(30)17(2)26-3/h4-11,14,17,22,26H,12-13,15H2,1-3H3,(H,28,30)/t17-,22?/m0/s1.

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

(2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 416.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 134238788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).