3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine

C15H19N3O — CID 102713352

IUPAC3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
SMILESCc1cc2c(N3CCCOCC3)ccc(N)c2cn1
InChIInChI=1S/C15H19N3O/c1-11-9-12-13(10-17-11)14(16)3-4-15(12)18-5-2-7-19-8-6-18/h3-4,9-10H,2,5-8,16H2,1H3
InChIKeyCTSHXQAETCWGRV-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.35
Rot. Bonds1

About 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine

3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine (PubChem CID 102713352) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
PubChem CID102713352
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
SMILESCc1cc2c(N3CCCOCC3)ccc(N)c2cn1
InChIInChI=1S/C15H19N3O/c1-11-9-12-13(10-17-11)14(16)3-4-15(12)18-5-2-7-19-8-6-18/h3-4,9-10H,2,5-8,16H2,1H3
InChIKeyCTSHXQAETCWGRV-UHFFFAOYSA-N
XLogP2.35
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.35
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 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine?
The IUPAC name of 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine (CID 102713352) is 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine is Cc1cc2c(N3CCCOCC3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine?
The InChIKey is CTSHXQAETCWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-9-12-13(10-17-11)14(16)3-4-15(12)18-5-2-7-19-8-6-18/h3-4,9-10H,2,5-8,16H2,1H3.
What are the key properties of 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine?
3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine has a molecular weight of 257.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 102713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).