5-butylbenzo[k]phenanthridin-6-one

C21H19NO — CID 46885584

IUPAC5-butylbenzo[k]phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc3ccccc3c2c2ccccc21
InChIInChI=1S/C21H19NO/c1-2-3-14-22-19-11-7-6-10-17(19)20-16-9-5-4-8-15(16)12-13-18(20)21(22)23/h4-13H,2-3,14H2,1H3
InChIKeyZPSKISUXEAHVFQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.11
Rot. Bonds3

About 5-butylbenzo[k]phenanthridin-6-one

5-butylbenzo[k]phenanthridin-6-one (PubChem CID 46885584) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-butylbenzo[k]phenanthridin-6-one.

Molecular Properties

Compound Name5-butylbenzo[k]phenanthridin-6-one
PubChem CID46885584
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name5-butylbenzo[k]phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc3ccccc3c2c2ccccc21
InChIInChI=1S/C21H19NO/c1-2-3-14-22-19-11-7-6-10-17(19)20-16-9-5-4-8-15(16)12-13-18(20)21(22)23/h4-13H,2-3,14H2,1H3
InChIKeyZPSKISUXEAHVFQ-UHFFFAOYSA-N
XLogP5.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-butylbenzo[k]phenanthridin-6-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 5-butylbenzo[k]phenanthridin-6-one?
The IUPAC name of 5-butylbenzo[k]phenanthridin-6-one (CID 46885584) is 5-butylbenzo[k]phenanthridin-6-one.
What is the SMILES notation for 5-butylbenzo[k]phenanthridin-6-one?
The canonical SMILES for 5-butylbenzo[k]phenanthridin-6-one is CCCCn1c(=O)c2ccc3ccccc3c2c2ccccc21.
What is the InChIKey of 5-butylbenzo[k]phenanthridin-6-one?
The InChIKey is ZPSKISUXEAHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-3-14-22-19-11-7-6-10-17(19)20-16-9-5-4-8-15(16)12-13-18(20)21(22)23/h4-13H,2-3,14H2,1H3.
What are the key properties of 5-butylbenzo[k]phenanthridin-6-one?
5-butylbenzo[k]phenanthridin-6-one has a molecular weight of 301.39 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylbenzo[k]phenanthridin-6-one is sourced from PubChem (CID 46885584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).