2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one

C22H25N3O3S — CID 24757591

IUPAC2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
SMILESCc1cn(Cc2ccccc2)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12
InChIInChI=1S/C22H25N3O3S/c1-17-15-24(16-18-7-3-2-4-8-18)22(26)19-9-5-10-20(21(17)19)29(27,28)25-13-6-11-23-12-14-25/h2-5,7-10,15,23H,6,11-14,16H2,1H3
InChIKeyHWUQYRBIBYRJFW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.34
Rot. Bonds4

About 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one

2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one (PubChem CID 24757591) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
PubChem CID24757591
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
SMILESCc1cn(Cc2ccccc2)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12
InChIInChI=1S/C22H25N3O3S/c1-17-15-24(16-18-7-3-2-4-8-18)22(26)19-9-5-10-20(21(17)19)29(27,28)25-13-6-11-23-12-14-25/h2-5,7-10,15,23H,6,11-14,16H2,1H3
InChIKeyHWUQYRBIBYRJFW-UHFFFAOYSA-N
XLogP2.34
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
CID 24757584
5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757586
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-1-propoxyisoquinoline
CID 70194721
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
CID 70194391
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757683

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one?
The IUPAC name of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one (CID 24757591) is 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one is Cc1cn(Cc2ccccc2)c(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c12.
What is the InChIKey of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one?
The InChIKey is HWUQYRBIBYRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17-15-24(16-18-7-3-2-4-8-18)22(26)19-9-5-10-20(21(17)19)29(27,28)25-13-6-11-23-12-14-25/h2-5,7-10,15,23H,6,11-14,16H2,1H3.
What are the key properties of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one?
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one has a molecular weight of 411.53 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one is sourced from PubChem (CID 24757591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).