6-(azepan-4-ylamino)-2H-isoquinolin-1-one

C15H19N3O — CID 59290710

IUPAC6-(azepan-4-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCNCC3)ccc12
InChIInChI=1S/C15H19N3O/c19-15-14-4-3-13(10-11(14)5-9-17-15)18-12-2-1-7-16-8-6-12/h3-5,9-10,12,16,18H,1-2,6-8H2,(H,17,19)
InChIKeyWVSPFSJKDBTPIQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.08
Rot. Bonds2

About 6-(azepan-4-ylamino)-2H-isoquinolin-1-one

6-(azepan-4-ylamino)-2H-isoquinolin-1-one (PubChem CID 59290710) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 6-(azepan-4-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(azepan-4-ylamino)-2H-isoquinolin-1-one
PubChem CID59290710
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name6-(azepan-4-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCNCC3)ccc12
InChIInChI=1S/C15H19N3O/c19-15-14-4-3-13(10-11(14)5-9-17-15)18-12-2-1-7-16-8-6-12/h3-5,9-10,12,16,18H,1-2,6-8H2,(H,17,19)
InChIKeyWVSPFSJKDBTPIQ-UHFFFAOYSA-N
XLogP2.08
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 6-(azepan-4-ylamino)-2H-isoquinolin-1-one (CID 59290710) is 6-(azepan-4-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(azepan-4-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 6-(azepan-4-ylamino)-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCCNCC3)ccc12.
What is the InChIKey of 6-(azepan-4-ylamino)-2H-isoquinolin-1-one?
The InChIKey is WVSPFSJKDBTPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c19-15-14-4-3-13(10-11(14)5-9-17-15)18-12-2-1-7-16-8-6-12/h3-5,9-10,12,16,18H,1-2,6-8H2,(H,17,19).
What are the key properties of 6-(azepan-4-ylamino)-2H-isoquinolin-1-one?
6-(azepan-4-ylamino)-2H-isoquinolin-1-one has a molecular weight of 257.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 59290710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).