6-(1,4-oxazepan-4-yl)isoquinolin-5-amine

C14H17N3O — CID 106948042

IUPAC6-(1,4-oxazepan-4-yl)isoquinolin-5-amine
SMILESNc1c(N2CCCOCC2)ccc2cnccc12
InChIInChI=1S/C14H17N3O/c15-14-12-4-5-16-10-11(12)2-3-13(14)17-6-1-8-18-9-7-17/h2-5,10H,1,6-9,15H2
InChIKeyWZZHTCYLCTZZEX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.04
Rot. Bonds1

About 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine

6-(1,4-oxazepan-4-yl)isoquinolin-5-amine (PubChem CID 106948042) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine.

Molecular Properties

Compound Name6-(1,4-oxazepan-4-yl)isoquinolin-5-amine
PubChem CID106948042
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name6-(1,4-oxazepan-4-yl)isoquinolin-5-amine
SMILESNc1c(N2CCCOCC2)ccc2cnccc12
InChIInChI=1S/C14H17N3O/c15-14-12-4-5-16-10-11(12)2-3-13(14)17-6-1-8-18-9-7-17/h2-5,10H,1,6-9,15H2
InChIKeyWZZHTCYLCTZZEX-UHFFFAOYSA-N
XLogP2.04
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine?
The IUPAC name of 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine (CID 106948042) is 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine.
What is the SMILES notation for 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine?
The canonical SMILES for 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine is Nc1c(N2CCCOCC2)ccc2cnccc12.
What is the InChIKey of 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine?
The InChIKey is WZZHTCYLCTZZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-14-12-4-5-16-10-11(12)2-3-13(14)17-6-1-8-18-9-7-17/h2-5,10H,1,6-9,15H2.
What are the key properties of 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine?
6-(1,4-oxazepan-4-yl)isoquinolin-5-amine has a molecular weight of 243.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-oxazepan-4-yl)isoquinolin-5-amine is sourced from PubChem (CID 106948042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).