azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

C17H24N2O3S — CID 51147501

IUPACazepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-13-15-9-5-4-8-14(15)12-16(19)17(20)18-10-6-2-3-7-11-18/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3
InChIKeyVIPCFUYMDAPQHU-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.78
Rot. Bonds2

About azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (PubChem CID 51147501) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
PubChem CID51147501
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameazepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-13-15-9-5-4-8-14(15)12-16(19)17(20)18-10-6-2-3-7-11-18/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3
InChIKeyVIPCFUYMDAPQHU-UHFFFAOYSA-N
XLogP1.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51672329
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 30766849
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
CID 131978198
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The IUPAC name of azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (CID 51147501) is azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The InChIKey is VIPCFUYMDAPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)19-13-15-9-5-4-8-14(15)12-16(19)17(20)18-10-6-2-3-7-11-18/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3.
What are the key properties of azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is sourced from PubChem (CID 51147501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).