5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one

C17H21N3O4S — CID 22121972

IUPAC5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(C)c23)CC1
InChIInChI=1S/C17H21N3O4S/c1-12-11-18-17(22)14-5-3-6-15(16(12)14)25(23,24)20-8-4-7-19(9-10-20)13(2)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,22)
InChIKeyQIBSTCZPFARYGG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.08
Rot. Bonds2

About 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one

5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 22121972) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
PubChem CID22121972
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(C)c23)CC1
InChIInChI=1S/C17H21N3O4S/c1-12-11-18-17(22)14-5-3-6-15(16(12)14)25(23,24)20-8-4-7-19(9-10-20)13(2)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,22)
InChIKeyQIBSTCZPFARYGG-UHFFFAOYSA-N
XLogP1.08
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 106594245
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 103299923
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110810557
phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 43452392

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one (CID 22121972) is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one is CC(=O)N1CCCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(C)c23)CC1.
What is the InChIKey of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is QIBSTCZPFARYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12-11-18-17(22)14-5-3-6-15(16(12)14)25(23,24)20-8-4-7-19(9-10-20)13(2)21/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,22).
What are the key properties of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 363.44 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 22121972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).