2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride

C21H24ClN3O3S — CID 24757584

IUPAC2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccccc1
InChIInChI=1S/C21H23N3O3S.ClH/c25-21-19-8-4-9-20(28(26,27)24-13-5-11-22-12-15-24)18(19)10-14-23(21)16-17-6-2-1-3-7-17;/h1-4,6-10,14,22H,5,11-13,15-16H2;1H
InChIKeyNRPXWWNNKGFWEV-UHFFFAOYSA-N
MW433.96 g/mol
LogP2.46
Rot. Bonds4

About 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride

2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride (PubChem CID 24757584) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
PubChem CID24757584
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccccc1
InChIInChI=1S/C21H23N3O3S.ClH/c25-21-19-8-4-9-20(28(26,27)24-13-5-11-22-12-15-24)18(19)10-14-23(21)16-17-6-2-1-3-7-17;/h1-4,6-10,14,22H,5,11-13,15-16H2;1H
InChIKeyNRPXWWNNKGFWEV-UHFFFAOYSA-N
XLogP2.46
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride?
The IUPAC name of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride (CID 24757584) is 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride is Cl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride?
The InChIKey is NRPXWWNNKGFWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c25-21-19-8-4-9-20(28(26,27)24-13-5-11-22-12-15-24)18(19)10-14-23(21)16-17-6-2-1-3-7-17;/h1-4,6-10,14,22H,5,11-13,15-16H2;1H.
What are the key properties of 2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride?
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-one;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 2.46, 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)isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 24757584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).