(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C27H24ClNO3 — CID 92517215

IUPAC(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C27H24ClNO3/c1-27(2)11-20-23-18-6-4-3-5-15(18)7-8-21(23)29-25(24(20)22(30)12-27)19-10-17(28)9-16-13-31-14-32-26(16)19/h3-10,25,29H,11-14H2,1-2H3/t25-/m1/s1
InChIKeyCKOVCUBTEMOSJB-RUZDIDTESA-N
MW445.95 g/mol
LogP6.67
Rot. Bonds1

About (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 92517215) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID92517215
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C27H24ClNO3/c1-27(2)11-20-23-18-6-4-3-5-15(18)7-8-21(23)29-25(24(20)22(30)12-27)19-10-17(28)9-16-13-31-14-32-26(16)19/h3-10,25,29H,11-14H2,1-2H3/t25-/m1/s1
InChIKeyCKOVCUBTEMOSJB-RUZDIDTESA-N
XLogP6.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[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

Related Compounds

(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
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-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695495
5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844473
(5S)-5-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 7869922

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 92517215) is (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is CKOVCUBTEMOSJB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-27(2)11-20-23-18-6-4-3-5-15(18)7-8-21(23)29-25(24(20)22(30)12-27)19-10-17(28)9-16-13-31-14-32-26(16)19/h3-10,25,29H,11-14H2,1-2H3/t25-/m1/s1.
What are the key properties of (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 445.95 g/mol, XLogP of 6.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 92517215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).