4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one

C16H21N3O3S — CID 22121900

IUPAC4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCNCCC3C)c12
InChIInChI=1S/C16H21N3O3S/c1-11-10-18-16(20)13-4-3-5-14(15(11)13)23(21,22)19-9-8-17-7-6-12(19)2/h3-5,10,12,17H,6-9H2,1-2H3,(H,18,20)
InChIKeyZKOASDPZKRLSMV-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.21
Rot. Bonds2

About 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one

4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one (PubChem CID 22121900) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
PubChem CID22121900
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCNCCC3C)c12
InChIInChI=1S/C16H21N3O3S/c1-11-10-18-16(20)13-4-3-5-14(15(11)13)23(21,22)19-9-8-17-7-6-12(19)2/h3-5,10,12,17H,6-9H2,1-2H3,(H,18,20)
InChIKeyZKOASDPZKRLSMV-UHFFFAOYSA-N
XLogP1.21
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364
4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid
CID 166728844
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 22121972
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
CID 166728839
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
1-(2-methoxy-5-methylphenyl)sulfonyl-7-methyl-1,4-diazepane
CID 82252096
4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243952
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one (CID 22121900) is 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCNCCC3C)c12.
What is the InChIKey of 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The InChIKey is ZKOASDPZKRLSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-10-18-16(20)13-4-3-5-14(15(11)13)23(21,22)19-9-8-17-7-6-12(19)2/h3-5,10,12,17H,6-9H2,1-2H3,(H,18,20).
What are the key properties of 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one?
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one has a molecular weight of 335.43 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 22121900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).