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

C25H27Cl2N3O2 — CID 72948367

IUPAC(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(Cl)ccc3ccccc23)C1=O.Cl
InChIInChI=1S/C25H26ClN3O2.ClH/c1-16(27-2)24(30)28-22-14-12-18-8-4-6-10-23(18)29(25(22)31)15-20-19-9-5-3-7-17(19)11-13-21(20)26;/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(H,28,30);1H/t16-,22-;/m0./s1
InChIKeyMFCZOMPQNUAVGZ-VPRHZQQDSA-N
MW472.42 g/mol
LogP4.49
Rot. Bonds5

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

(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72948367) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72948367
Molecular FormulaC25H27Cl2N3O2
Molecular Weight472.42 g/mol
Exact Mass471.15
IUPAC Name(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(Cl)ccc3ccccc23)C1=O.Cl
InChIInChI=1S/C25H26ClN3O2.ClH/c1-16(27-2)24(30)28-22-14-12-18-8-4-6-10-23(18)29(25(22)31)15-20-19-9-5-3-7-17(19)11-13-21(20)26;/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(H,28,30);1H/t16-,22-;/m0./s1
InChIKeyMFCZOMPQNUAVGZ-VPRHZQQDSA-N
XLogP4.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238865
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72950157
(2S)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
(2S)-N-[1-[(3-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238938
(2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 134238788
2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 118555730
(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72949095
(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948909
(2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72948728
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72949281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72948367) is (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(Cl)ccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is MFCZOMPQNUAVGZ-VPRHZQQDSA-N. The full InChI is InChI=1S/C25H26ClN3O2.ClH/c1-16(27-2)24(30)28-22-14-12-18-8-4-6-10-23(18)29(25(22)31)15-20-19-9-5-3-7-17(19)11-13-21(20)26;/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(H,28,30);1H/t16-,22-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 472.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72948367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).