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

C14H17N3O3S — CID 3064778

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O3S/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)
InChIKeyZAVGJDAFCZAWSZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.51
Rot. Bonds2

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

5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one (PubChem CID 3064778) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
PubChem CID3064778
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIInChI=1S/C14H17N3O3S/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)
InChIKeyZAVGJDAFCZAWSZ-UHFFFAOYSA-N
XLogP0.51
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.51
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?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one (CID 3064778) is 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one is O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one?
The InChIKey is ZAVGJDAFCZAWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/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).
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one?
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one has a molecular weight of 307.37 g/mol, XLogP of 0.51, 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 is sourced from PubChem (CID 3064778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).