7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine

C16H20N2O — CID 167907426

IUPAC7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine
SMILESCc1ccc2ccnc(NC3CCCOCC3)c2c1
InChIInChI=1S/C16H20N2O/c1-12-4-5-13-6-8-17-16(15(13)11-12)18-14-3-2-9-19-10-7-14/h4-6,8,11,14H,2-3,7,9-10H2,1H3,(H,17,18)
InChIKeyDLRKJXDOVSOBPF-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.52
Rot. Bonds2

About 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine

7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine (PubChem CID 167907426) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine
PubChem CID167907426
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine
SMILESCc1ccc2ccnc(NC3CCCOCC3)c2c1
InChIInChI=1S/C16H20N2O/c1-12-4-5-13-6-8-17-16(15(13)11-12)18-14-3-2-9-19-10-7-14/h4-6,8,11,14H,2-3,7,9-10H2,1H3,(H,17,18)
InChIKeyDLRKJXDOVSOBPF-UHFFFAOYSA-N
XLogP3.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine?
The IUPAC name of 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine (CID 167907426) is 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine.
What is the SMILES notation for 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine?
The canonical SMILES for 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine is Cc1ccc2ccnc(NC3CCCOCC3)c2c1.
What is the InChIKey of 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine?
The InChIKey is DLRKJXDOVSOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-4-5-13-6-8-17-16(15(13)11-12)18-14-3-2-9-19-10-7-14/h4-6,8,11,14H,2-3,7,9-10H2,1H3,(H,17,18).
What are the key properties of 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine?
7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine has a molecular weight of 256.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 167907426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).