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

C24H20BrNO2 — CID 2849301

IUPAC5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C24H20BrNO2/c1-28-21-12-10-15(25)13-18(21)24-23-17(7-4-8-20(23)27)22-16-6-3-2-5-14(16)9-11-19(22)26-24/h2-3,5-6,9-13,24,26H,4,7-8H2,1H3
InChIKeyPZAYJGYNCHIXMY-UHFFFAOYSA-N
MW434.33 g/mol
LogP6.28
Rot. Bonds2

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

5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2849301) has the molecular formula C24H20BrNO2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2849301
Molecular FormulaC24H20BrNO2
Molecular Weight434.33 g/mol
Exact Mass433.07
IUPAC Name5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C24H20BrNO2/c1-28-21-12-10-15(25)13-18(21)24-23-17(7-4-8-20(23)27)22-16-6-3-2-5-14(16)9-11-19(22)26-24/h2-3,5-6,9-13,24,26H,4,7-8H2,1H3
InChIKeyPZAYJGYNCHIXMY-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one with MolForge

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Related Compounds

(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41249008
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352878
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 4219274
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2849301) is 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is COc1ccc(Br)cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2.
What is the InChIKey of 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is PZAYJGYNCHIXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO2/c1-28-21-12-10-15(25)13-18(21)24-23-17(7-4-8-20(23)27)22-16-6-3-2-5-14(16)9-11-19(22)26-24/h2-3,5-6,9-13,24,26H,4,7-8H2,1H3.
What are the key properties of 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 434.33 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2849301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).