(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C32H26BrCl2NO2 — CID 7869940

IUPAC(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-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(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H26BrCl2NO2/c1-32(2)15-24-29-22-6-4-3-5-18(22)8-11-26(29)36-31(30(24)27(37)16-32)23-13-20(33)9-12-28(23)38-17-19-7-10-21(34)14-25(19)35/h3-14,31,36H,15-17H2,1-2H3/t31-/m1/s1
InChIKeyNCBZUJGUOUXGNS-WJOKGBTCSA-N
MW607.38 g/mol
LogP9.80
Rot. Bonds4

About (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 7869940) has the molecular formula C32H26BrCl2NO2 and a molecular weight of 607.38 g/mol. Its IUPAC name is (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID7869940
Molecular FormulaC32H26BrCl2NO2
Molecular Weight607.38 g/mol
Exact Mass605.05
IUPAC Name(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-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(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H26BrCl2NO2/c1-32(2)15-24-29-22-6-4-3-5-18(22)8-11-26(29)36-31(30(24)27(37)16-32)23-13-20(33)9-12-28(23)38-17-19-7-10-21(34)14-25(19)35/h3-14,31,36H,15-17H2,1-2H3/t31-/m1/s1
InChIKeyNCBZUJGUOUXGNS-WJOKGBTCSA-N
XLogP9.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.38
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 7869940) is (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-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(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is NCBZUJGUOUXGNS-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H26BrCl2NO2/c1-32(2)15-24-29-22-6-4-3-5-18(22)8-11-26(29)36-31(30(24)27(37)16-32)23-13-20(33)9-12-28(23)38-17-19-7-10-21(34)14-25(19)35/h3-14,31,36H,15-17H2,1-2H3/t31-/m1/s1.
What are the key properties of (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 607.38 g/mol, XLogP of 9.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 7869940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).