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

C26H27ClN4O2 — CID 72948728

IUPAC(2S)-N-[(3S)-1-[(4-cyanonaphthalen-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(Cc2ccc(C#N)c3ccccc23)C1=O.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-17(28-2)25(31)29-23-14-13-18-7-3-6-10-24(18)30(26(23)32)16-20-12-11-19(15-27)21-8-4-5-9-22(20)21;/h3-12,17,23,28H,13-14,16H2,1-2H3,(H,29,31);1H/t17-,23-;/m0./s1
InChIKeyKLYJQNUZUOSNET-DQFHVVJASA-N
MW462.98 g/mol
LogP3.71
Rot. Bonds5

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

(2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72948728) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(4-cyanonaphthalen-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-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72948728
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name(2S)-N-[(3S)-1-[(4-cyanonaphthalen-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(Cc2ccc(C#N)c3ccccc23)C1=O.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-17(28-2)25(31)29-23-14-13-18-7-3-6-10-24(18)30(26(23)32)16-20-12-11-19(15-27)21-8-4-5-9-22(20)21;/h3-12,17,23,28H,13-14,16H2,1-2H3,(H,29,31);1H/t17-,23-;/m0./s1
InChIKeyKLYJQNUZUOSNET-DQFHVVJASA-N
XLogP3.71
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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
(2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238865
(2S)-N-[1-[(3-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238938
(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-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72949095
(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-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72948367
N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118555836
(2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 134238788
N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227402
(2S)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(4-cyanonaphthalen-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-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72948728) is (2S)-N-[(3S)-1-[(4-cyanonaphthalen-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-[(4-cyanonaphthalen-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-[(4-cyanonaphthalen-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(Cc2ccc(C#N)c3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is KLYJQNUZUOSNET-DQFHVVJASA-N. The full InChI is InChI=1S/C26H26N4O2.ClH/c1-17(28-2)25(31)29-23-14-13-18-7-3-6-10-24(18)30(26(23)32)16-20-12-11-19(15-27)21-8-4-5-9-22(20)21;/h3-12,17,23,28H,13-14,16H2,1-2H3,(H,29,31);1H/t17-,23-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72948728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).