3-(azepan-4-yl)isoquinoline

C15H18N2 — CID 57157960

IUPAC3-(azepan-4-yl)isoquinoline
SMILESc1ccc2cc(C3CCCNCC3)ncc2c1
InChIInChI=1S/C15H18N2/c1-2-5-14-11-17-15(10-13(14)4-1)12-6-3-8-16-9-7-12/h1-2,4-5,10-12,16H,3,6-9H2
InChIKeyCMOOZJWPFXKENJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.09
Rot. Bonds1

About 3-(azepan-4-yl)isoquinoline

3-(azepan-4-yl)isoquinoline (PubChem CID 57157960) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(azepan-4-yl)isoquinoline.

Molecular Properties

Compound Name3-(azepan-4-yl)isoquinoline
PubChem CID57157960
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-(azepan-4-yl)isoquinoline
SMILESc1ccc2cc(C3CCCNCC3)ncc2c1
InChIInChI=1S/C15H18N2/c1-2-5-14-11-17-15(10-13(14)4-1)12-6-3-8-16-9-7-12/h1-2,4-5,10-12,16H,3,6-9H2
InChIKeyCMOOZJWPFXKENJ-UHFFFAOYSA-N
XLogP3.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)isoquinoline?
The IUPAC name of 3-(azepan-4-yl)isoquinoline (CID 57157960) is 3-(azepan-4-yl)isoquinoline.
What is the SMILES notation for 3-(azepan-4-yl)isoquinoline?
The canonical SMILES for 3-(azepan-4-yl)isoquinoline is c1ccc2cc(C3CCCNCC3)ncc2c1.
What is the InChIKey of 3-(azepan-4-yl)isoquinoline?
The InChIKey is CMOOZJWPFXKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-5-14-11-17-15(10-13(14)4-1)12-6-3-8-16-9-7-12/h1-2,4-5,10-12,16H,3,6-9H2.
What are the key properties of 3-(azepan-4-yl)isoquinoline?
3-(azepan-4-yl)isoquinoline has a molecular weight of 226.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)isoquinoline is sourced from PubChem (CID 57157960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).