2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide

C24H31N3O — CID 91919808

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O/c1-19-8-7-11-22(16-19)25-24(28)27-14-6-2-3-12-23(27)18-26-15-13-20-9-4-5-10-21(20)17-26/h4-5,7-11,16,23H,2-3,6,12-15,17-18H2,1H3,(H,25,28)
InChIKeyLHKCTCLQAAYGCH-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.83
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 91919808) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
PubChem CID91919808
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O/c1-19-8-7-11-22(16-19)25-24(28)27-14-6-2-3-12-23(27)18-26-15-13-20-9-4-5-10-21(20)17-26/h4-5,7-11,16,23H,2-3,6,12-15,17-18H2,1H3,(H,25,28)
InChIKeyLHKCTCLQAAYGCH-UHFFFAOYSA-N
XLogP4.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
CID 91919809
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
CID 91909231
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
(2R)-N-(2,3-dimethylquinoxalin-6-yl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125162811
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(3-methylphenyl)-2-oxoacetamide
CID 108515753
N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56826998

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide (CID 91919808) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCCCC2CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is LHKCTCLQAAYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-19-8-7-11-22(16-19)25-24(28)27-14-6-2-3-12-23(27)18-26-15-13-20-9-4-5-10-21(20)17-26/h4-5,7-11,16,23H,2-3,6,12-15,17-18H2,1H3,(H,25,28).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 91919808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).