(2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride

C28H32BrClN4O3 — CID 72949813

About (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride

(2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (PubChem CID 72949813) has the molecular formula C28H32BrClN4O3 and a molecular weight of 587.95 g/mol. Its IUPAC name is (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 72949813
• Molecular Formula: C28H32BrClN4O3
• Molecular Weight: 587.95 g/mol
• Exact Mass: 586.13
• IUPAC Name: (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• SMILES: COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NC2CNC2)CCc2ccccc21.Cl
• InChI: InChI=1S/C28H31BrN4O3.ClH/c1-17(31-21-14-30-15-21)27(34)32-24-11-7-18-5-3-4-6-25(18)33(28(24)35)16-23-22-10-9-20(29)13-19(22)8-12-26(23)36-2;/h3-6,8-10,12-13,17,21,24,30-31H,7,11,14-16H2,1-2H3,(H,32,34);1H/t17-,24-;/m0./s1
• InChIKey: DMROPXAGZVLWKD-PCGCYPFDSA-N
• XLogP: 3.95
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.95
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The IUPAC name of (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (CID 72949813) is (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

What is the SMILES notation for (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The canonical SMILES for (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NC2CNC2)CCc2ccccc21.Cl.

What is the InChIKey of (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The InChIKey is DMROPXAGZVLWKD-PCGCYPFDSA-N. The full InChI is InChI=1S/C28H31BrN4O3.ClH/c1-17(31-21-14-30-15-21)27(34)32-24-11-7-18-5-3-4-6-25(18)33(28(24)35)16-23-22-10-9-20(29)13-19(22)8-12-26(23)36-2;/h3-6,8-10,12-13,17,21,24,30-31H,7,11,14-16H2,1-2H3,(H,32,34);1H/t17-,24-;/m0./s1.

What are the key properties of (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

(2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride has a molecular weight of 587.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72949813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).