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

C26H28ClN3O2 — CID 140780715

IUPAC2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(CCc2c(Cl)ccc3ccccc23)C1=O
InChIInChI=1S/C26H28ClN3O2/c1-26(29-2,25(28)32)21-13-11-18-8-4-6-10-23(18)30(24(21)31)16-15-20-19-9-5-3-7-17(19)12-14-22(20)27/h3-10,12,14,21,29H,11,13,15-16H2,1-2H3,(H2,28,32)/t21-,26?/m1/s1
InChIKeyXRLIUIDIXPMFOM-OSMGYRLQSA-N
MW449.98 g/mol
LogP4.09
Rot. Bonds6

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

2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140780715) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID140780715
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(CCc2c(Cl)ccc3ccccc23)C1=O
InChIInChI=1S/C26H28ClN3O2/c1-26(29-2,25(28)32)21-13-11-18-8-4-6-10-23(18)30(24(21)31)16-15-20-19-9-5-3-7-17(19)12-14-22(20)27/h3-10,12,14,21,29H,11,13,15-16H2,1-2H3,(H2,28,32)/t21-,26?/m1/s1
InChIKeyXRLIUIDIXPMFOM-OSMGYRLQSA-N
XLogP4.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 140780713
2-[(3S)-1-acetyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741190
(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
2-[(3S)-1-(4-acetylbenzoyl)-5-(2-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741181
2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741255
2-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741183
2-[(3S)-7-cyano-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741244
(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
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741150
2-[(3S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741213
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741153
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741149

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 140780715) is 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(CCc2c(Cl)ccc3ccccc23)C1=O.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is XRLIUIDIXPMFOM-OSMGYRLQSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-26(29-2,25(28)32)21-13-11-18-8-4-6-10-23(18)30(24(21)31)16-15-20-19-9-5-3-7-17(19)12-14-22(20)27/h3-10,12,14,21,29H,11,13,15-16H2,1-2H3,(H2,28,32)/t21-,26?/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 449.98 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140780715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).