5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C21H17NO2 — CID 2899875

IUPAC5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12
InChIInChI=1S/C21H17NO2/c23-17-8-3-7-15-19-14-6-2-1-5-13(14)10-11-16(19)22-21(20(15)17)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2
InChIKeyXBYFNXHXLBSRSE-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.11
Rot. Bonds1

About 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2899875) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2899875
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12
InChIInChI=1S/C21H17NO2/c23-17-8-3-7-15-19-14-6-2-1-5-13(14)10-11-16(19)22-21(20(15)17)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2
InChIKeyXBYFNXHXLBSRSE-UHFFFAOYSA-N
XLogP5.11
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-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-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2899875) is 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12.
What is the InChIKey of 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is XBYFNXHXLBSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c23-17-8-3-7-15-19-14-6-2-1-5-13(14)10-11-16(19)22-21(20(15)17)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2.
What are the key properties of 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 315.37 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2899875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).