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

C26H30ClN3O2 — CID 72712337

IUPAC(2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-17-12-13-20(22-10-6-5-9-21(17)22)16-29-24-11-7-4-8-19(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
InChIKeyXCYKPEQQDWZDGQ-JCNFZFLDSA-N
MW452.00 g/mol
LogP4.14
Rot. Bonds5

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

(2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (PubChem CID 72712337) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-[(4-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-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
PubChem CID72712337
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-17-12-13-20(22-10-6-5-9-21(17)22)16-29-24-11-7-4-8-19(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
InChIKeyXCYKPEQQDWZDGQ-JCNFZFLDSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-[(4-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-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (CID 72712337) is (2S)-2-(methylamino)-N-[(3S)-1-[(4-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-[(4-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-[(4-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(Cc2ccc(C)c3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
The InChIKey is XCYKPEQQDWZDGQ-JCNFZFLDSA-N. The full InChI is InChI=1S/C26H29N3O2.ClH/c1-17-12-13-20(22-10-6-5-9-21(17)22)16-29-24-11-7-4-8-19(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-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-1-[(4-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-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72712337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).