5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol

C14H17N3O3S — CID 101349747

IUPAC5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
SMILESO=S(=O)(c1cccc2cncc(O)c12)N1CCCNCC1
InChIInChI=1S/C14H17N3O3S/c18-12-10-16-9-11-3-1-4-13(14(11)12)21(19,20)17-7-2-5-15-6-8-17/h1,3-4,9-10,15,18H,2,5-8H2
InChIKeyTVKFWUYRMCFOQF-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.92
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol

5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol (PubChem CID 101349747) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
PubChem CID101349747
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol
SMILESO=S(=O)(c1cccc2cncc(O)c12)N1CCCNCC1
InChIInChI=1S/C14H17N3O3S/c18-12-10-16-9-11-3-1-4-13(14(11)12)21(19,20)17-7-2-5-15-6-8-17/h1,3-4,9-10,15,18H,2,5-8H2
InChIKeyTVKFWUYRMCFOQF-UHFFFAOYSA-N
XLogP0.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol (CID 101349747) is 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol is O=S(=O)(c1cccc2cncc(O)c12)N1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol?
The InChIKey is TVKFWUYRMCFOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-12-10-16-9-11-3-1-4-13(14(11)12)21(19,20)17-7-2-5-15-6-8-17/h1,3-4,9-10,15,18H,2,5-8H2.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol?
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol has a molecular weight of 307.37 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-4-ol is sourced from PubChem (CID 101349747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).