5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one

C27H26BrNO3 — CID 162517230

IUPAC5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one
SMILESCOc1cc(N2Cc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC
InChIInChI=1S/C27H26BrNO3/c1-27(2)13-20-24-17(10-9-16-7-5-6-8-19(16)24)15-29(25(20)22(30)14-27)18-11-21(28)26(32-4)23(12-18)31-3/h5-12H,13-15H2,1-4H3
InChIKeyWLDLLMQOIKFGEV-UHFFFAOYSA-N
MW492.41 g/mol
LogP6.74
Rot. Bonds3

About 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one

5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one (PubChem CID 162517230) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one
PubChem CID162517230
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one
SMILESCOc1cc(N2Cc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC
InChIInChI=1S/C27H26BrNO3/c1-27(2)13-20-24-17(10-9-16-7-5-6-8-19(16)24)15-29(25(20)22(30)14-27)18-11-21(28)26(32-4)23(12-18)31-3/h5-12H,13-15H2,1-4H3
InChIKeyWLDLLMQOIKFGEV-UHFFFAOYSA-N
XLogP6.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one?
The IUPAC name of 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one (CID 162517230) is 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one.
What is the SMILES notation for 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one?
The canonical SMILES for 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one is COc1cc(N2Cc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC.
What is the InChIKey of 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one?
The InChIKey is WLDLLMQOIKFGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-27(2)13-20-24-17(10-9-16-7-5-6-8-19(16)24)15-29(25(20)22(30)14-27)18-11-21(28)26(32-4)23(12-18)31-3/h5-12H,13-15H2,1-4H3.
What are the key properties of 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one?
5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one has a molecular weight of 492.41 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-3,6-dihydro-1H-benzo[k]phenanthridin-4-one is sourced from PubChem (CID 162517230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).