4-isoquinolin-4-yloxepan-4-ol

C15H17NO2 — CID 65079306

IUPAC4-isoquinolin-4-yloxepan-4-ol
SMILESOC1(c2cncc3ccccc23)CCCOCC1
InChIInChI=1S/C15H17NO2/c17-15(6-3-8-18-9-7-15)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,17H,3,6-9H2
InChIKeySNOUDFALVPCORC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.62
Rot. Bonds1

About 4-isoquinolin-4-yloxepan-4-ol

4-isoquinolin-4-yloxepan-4-ol (PubChem CID 65079306) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-isoquinolin-4-yloxepan-4-ol.

Molecular Properties

Compound Name4-isoquinolin-4-yloxepan-4-ol
PubChem CID65079306
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-isoquinolin-4-yloxepan-4-ol
SMILESOC1(c2cncc3ccccc23)CCCOCC1
InChIInChI=1S/C15H17NO2/c17-15(6-3-8-18-9-7-15)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,17H,3,6-9H2
InChIKeySNOUDFALVPCORC-UHFFFAOYSA-N
XLogP2.62
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yloxepan-4-ol?
The IUPAC name of 4-isoquinolin-4-yloxepan-4-ol (CID 65079306) is 4-isoquinolin-4-yloxepan-4-ol.
What is the SMILES notation for 4-isoquinolin-4-yloxepan-4-ol?
The canonical SMILES for 4-isoquinolin-4-yloxepan-4-ol is OC1(c2cncc3ccccc23)CCCOCC1.
What is the InChIKey of 4-isoquinolin-4-yloxepan-4-ol?
The InChIKey is SNOUDFALVPCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-15(6-3-8-18-9-7-15)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,17H,3,6-9H2.
What are the key properties of 4-isoquinolin-4-yloxepan-4-ol?
4-isoquinolin-4-yloxepan-4-ol has a molecular weight of 243.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yloxepan-4-ol is sourced from PubChem (CID 65079306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).