1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H28N2O4S — CID 58282894

IUPAC1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(O)(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C23H28N2O4S/c1-18(26)24-14-10-19-8-9-22(16-20(19)17-24)30(28,29)25-13-5-11-23(27,12-15-25)21-6-3-2-4-7-21/h2-4,6-9,16,27H,5,10-15,17H2,1H3
InChIKeyPXBWLOYCGSAHLT-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.65
Rot. Bonds3

About 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 58282894) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID58282894
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(O)(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C23H28N2O4S/c1-18(26)24-14-10-19-8-9-22(16-20(19)17-24)30(28,29)25-13-5-11-23(27,12-15-25)21-6-3-2-4-7-21/h2-4,6-9,16,27H,5,10-15,17H2,1H3
InChIKeyPXBWLOYCGSAHLT-UHFFFAOYSA-N
XLogP2.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644446
1-[7-(3,5-dimethylmorpholin-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 110309976
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 58282894) is 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(S(=O)(=O)N3CCCC(O)(c4ccccc4)CC3)cc2C1.
What is the InChIKey of 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PXBWLOYCGSAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-18(26)24-14-10-19-8-9-22(16-20(19)17-24)30(28,29)25-13-5-11-23(27,12-15-25)21-6-3-2-4-7-21/h2-4,6-9,16,27H,5,10-15,17H2,1H3.
What are the key properties of 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 428.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 58282894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).