3-(azepan-1-yl)phenalen-1-one

C19H19NO — CID 21177337

IUPAC3-(azepan-1-yl)phenalen-1-one
SMILESO=C1C=C(N2CCCCCC2)c2cccc3cccc1c23
InChIInChI=1S/C19H19NO/c21-18-13-17(20-11-3-1-2-4-12-20)15-9-5-7-14-8-6-10-16(18)19(14)15/h5-10,13H,1-4,11-12H2
InChIKeyIMHPDBQNTPIUDN-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.25
Rot. Bonds1

About 3-(azepan-1-yl)phenalen-1-one

3-(azepan-1-yl)phenalen-1-one (PubChem CID 21177337) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)phenalen-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)phenalen-1-one
PubChem CID21177337
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name3-(azepan-1-yl)phenalen-1-one
SMILESO=C1C=C(N2CCCCCC2)c2cccc3cccc1c23
InChIInChI=1S/C19H19NO/c21-18-13-17(20-11-3-1-2-4-12-20)15-9-5-7-14-8-6-10-16(18)19(14)15/h5-10,13H,1-4,11-12H2
InChIKeyIMHPDBQNTPIUDN-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(azepan-1-yl)phenalen-1-one 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 3-(azepan-1-yl)phenalen-1-one?
The IUPAC name of 3-(azepan-1-yl)phenalen-1-one (CID 21177337) is 3-(azepan-1-yl)phenalen-1-one.
What is the SMILES notation for 3-(azepan-1-yl)phenalen-1-one?
The canonical SMILES for 3-(azepan-1-yl)phenalen-1-one is O=C1C=C(N2CCCCCC2)c2cccc3cccc1c23.
What is the InChIKey of 3-(azepan-1-yl)phenalen-1-one?
The InChIKey is IMHPDBQNTPIUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c21-18-13-17(20-11-3-1-2-4-12-20)15-9-5-7-14-8-6-10-16(18)19(14)15/h5-10,13H,1-4,11-12H2.
What are the key properties of 3-(azepan-1-yl)phenalen-1-one?
3-(azepan-1-yl)phenalen-1-one has a molecular weight of 277.37 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)phenalen-1-one is sourced from PubChem (CID 21177337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).