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

C14H18ClN3O3S — CID 11371328

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O3S.ClH/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H
InChIKeyXWWFOUVDVJGNNG-UHFFFAOYSA-N
MW343.84 g/mol
LogP0.93
Rot. Bonds2

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

5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride (PubChem CID 11371328) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride
PubChem CID11371328
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O3S.ClH/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H
InChIKeyXWWFOUVDVJGNNG-UHFFFAOYSA-N
XLogP0.93
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride (CID 11371328) is 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride is Cl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is XWWFOUVDVJGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S.ClH/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2,(H,16,18);1H.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride?
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 343.84 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 11371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).