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

C26H30ClN3O2 — CID 72712339

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

(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (PubChem CID 72712339) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 72712339
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C26H29N3O2.ClH/c1-17-12-13-19-8-4-6-10-21(19)22(17)16-29-24-11-7-5-9-20(24)14-15-23(26(29)31)28-25(30)18(2)27-3;/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30);1H/t18-,23-;/m0./s1
• InChIKey: JEDKMSYDIKXNHS-JCNFZFLDSA-N
• XLogP: 4.14
• 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	452.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (CID 72712339) is (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl.

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

The InChIKey is JEDKMSYDIKXNHS-JCNFZFLDSA-N. The full InChI is InChI=1S/C26H29N3O2.ClH/c1-17-12-13-19-8-4-6-10-21(19)22(17)16-29-24-11-7-5-9-20(24)14-15-23(26(29)31)28-25(30)18(2)27-3;/h4-13,18,23,27H,14-16H2,1-3H3,(H,28,30);1H/t18-,23-;/m0./s1.

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

(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72712339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).