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

C24H20BrNO — CID 2833906

IUPAC5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO/c1-14-12-19-22-18-5-3-2-4-15(18)8-11-20(22)26-24(23(19)21(27)13-14)16-6-9-17(25)10-7-16/h2-11,14,24,26H,12-13H2,1H3
InChIKeyHMDLIIOUGMMHGE-UHFFFAOYSA-N
MW418.33 g/mol
LogP6.52
Rot. Bonds1

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

5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2833906) has the molecular formula C24H20BrNO and a molecular weight of 418.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2833906
Molecular FormulaC24H20BrNO
Molecular Weight418.33 g/mol
Exact Mass417.07
IUPAC Name5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO/c1-14-12-19-22-18-5-3-2-4-15(18)8-11-20(22)26-24(23(19)21(27)13-14)16-6-9-17(25)10-7-16/h2-11,14,24,26H,12-13H2,1H3
InChIKeyHMDLIIOUGMMHGE-UHFFFAOYSA-N
XLogP6.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2833906) is 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is HMDLIIOUGMMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO/c1-14-12-19-22-18-5-3-2-4-15(18)8-11-20(22)26-24(23(19)21(27)13-14)16-6-9-17(25)10-7-16/h2-11,14,24,26H,12-13H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 418.33 g/mol, XLogP of 6.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2833906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).