N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C27H28N4O3 — CID 118555890

About N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118555890) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118555890
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3cc(C#N)ccc23)C1=O
• InChI: InChI=1S/C27H28N4O3/c1-17(29-2)26(32)30-23-12-9-19-6-4-5-7-24(19)31(27(23)33)16-22-21-11-8-18(15-28)14-20(21)10-13-25(22)34-3/h4-8,10-11,13-14,17,23,29H,9,12,16H2,1-3H3,(H,30,32)
• InChIKey: RGAWNUSSTMETKJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 118555890) is N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3cc(C#N)ccc23)C1=O.

What is the InChIKey of N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is RGAWNUSSTMETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(29-2)26(32)30-23-12-9-19-6-4-5-7-24(19)31(27(23)33)16-22-21-11-8-18(15-28)14-20(21)10-13-25(22)34-3/h4-8,10-11,13-14,17,23,29H,9,12,16H2,1-3H3,(H,30,32).

What are the key properties of N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 456.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118555890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).