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

C24H20BrNO3 — CID 2849041

IUPAC5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H20BrNO3/c1-29-20-12-14(11-17(25)24(20)28)23-22-16(7-4-8-19(22)27)21-15-6-3-2-5-13(15)9-10-18(21)26-23/h2-3,5-6,9-12,23,26,28H,4,7-8H2,1H3
InChIKeyYMTGNPCGBRKDCI-UHFFFAOYSA-N
MW450.33 g/mol
LogP5.99
Rot. Bonds2

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2849041) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2849041
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H20BrNO3/c1-29-20-12-14(11-17(25)24(20)28)23-22-16(7-4-8-19(22)27)21-15-6-3-2-5-13(15)9-10-18(21)26-23/h2-3,5-6,9-12,23,26,28H,4,7-8H2,1H3
InChIKeyYMTGNPCGBRKDCI-UHFFFAOYSA-N
XLogP5.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one
CID 19581585
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2849041) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is YMTGNPCGBRKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-29-20-12-14(11-17(25)24(20)28)23-22-16(7-4-8-19(22)27)21-15-6-3-2-5-13(15)9-10-18(21)26-23/h2-3,5-6,9-12,23,26,28H,4,7-8H2,1H3.
What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 450.33 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2849041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).