1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane

C23H28N2O — CID 123741913

IUPAC1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane
SMILESCC.O=C1CN=C(c2ccc(N3CCCCCC3)cc2)c2ccccc21
InChIInChI=1S/C21H22N2O.C2H6/c24-20-15-22-21(19-8-4-3-7-18(19)20)16-9-11-17(12-10-16)23-13-5-1-2-6-14-23;1-2/h3-4,7-12H,1-2,5-6,13-15H2;1-2H3
InChIKeyWRYIJZPTALAEIA-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.13
Rot. Bonds2

About 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane

1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane (PubChem CID 123741913) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane
PubChem CID123741913
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane
SMILESCC.O=C1CN=C(c2ccc(N3CCCCCC3)cc2)c2ccccc21
InChIInChI=1S/C21H22N2O.C2H6/c24-20-15-22-21(19-8-4-3-7-18(19)20)16-9-11-17(12-10-16)23-13-5-1-2-6-14-23;1-2/h3-4,7-12H,1-2,5-6,13-15H2;1-2H3
InChIKeyWRYIJZPTALAEIA-UHFFFAOYSA-N
XLogP5.13
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane?
The IUPAC name of 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane (CID 123741913) is 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane.
What is the SMILES notation for 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane?
The canonical SMILES for 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane is CC.O=C1CN=C(c2ccc(N3CCCCCC3)cc2)c2ccccc21.
What is the InChIKey of 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane?
The InChIKey is WRYIJZPTALAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O.C2H6/c24-20-15-22-21(19-8-4-3-7-18(19)20)16-9-11-17(12-10-16)23-13-5-1-2-6-14-23;1-2/h3-4,7-12H,1-2,5-6,13-15H2;1-2H3.
What are the key properties of 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane?
1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane has a molecular weight of 348.49 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane is sourced from PubChem (CID 123741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).