(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

C23H21NO2 — CID 792237

IUPAC(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@@H](c1ccco1)Nc1ccc3ccccc3c12
InChIInChI=1S/C23H21NO2/c1-23(2)12-16-21(18(25)13-23)20-15-7-4-3-6-14(15)9-10-17(20)24-22(16)19-8-5-11-26-19/h3-11,22,24H,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFXETTWCKRHZRDB-QFIPXVFZSA-N
MW343.43 g/mol
LogP5.74
Rot. Bonds1

About (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (PubChem CID 792237) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
PubChem CID792237
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@@H](c1ccco1)Nc1ccc3ccccc3c12
InChIInChI=1S/C23H21NO2/c1-23(2)12-16-21(18(25)13-23)20-15-7-4-3-6-14(15)9-10-17(20)24-22(16)19-8-5-11-26-19/h3-11,22,24H,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFXETTWCKRHZRDB-QFIPXVFZSA-N
XLogP5.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-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

Related Compounds

(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one
CID 789303
5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2921508
(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 7032208
(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2296161
(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2285039
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The IUPAC name of (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (CID 792237) is (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.
What is the SMILES notation for (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The canonical SMILES for (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccco1)Nc1ccc3ccccc3c12.
What is the InChIKey of (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The InChIKey is FXETTWCKRHZRDB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21NO2/c1-23(2)12-16-21(18(25)13-23)20-15-7-4-3-6-14(15)9-10-17(20)24-22(16)19-8-5-11-26-19/h3-11,22,24H,12-13H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one has a molecular weight of 343.43 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is sourced from PubChem (CID 792237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).