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

C23H19NO3 — CID 3770215

IUPAC5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12
InChIInChI=1S/C23H19NO3/c25-18-11-9-14(12-20(18)27)23-22-16(6-3-7-19(22)26)21-15-5-2-1-4-13(15)8-10-17(21)24-23/h1-2,4-5,8-12,23-25,27H,3,6-7H2
InChIKeyYKQAJGSSHLQDEZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.92
Rot. Bonds1

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

5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 3770215) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID3770215
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12
InChIInChI=1S/C23H19NO3/c25-18-11-9-14(12-20(18)27)23-22-16(6-3-7-19(22)26)21-15-5-2-1-4-13(15)8-10-17(21)24-23/h1-2,4-5,8-12,23-25,27H,3,6-7H2
InChIKeyYKQAJGSSHLQDEZ-UHFFFAOYSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 3770215) is 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is YKQAJGSSHLQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c25-18-11-9-14(12-20(18)27)23-22-16(6-3-7-19(22)26)21-15-5-2-1-4-13(15)8-10-17(21)24-23/h1-2,4-5,8-12,23-25,27H,3,6-7H2.
What are the key properties of 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 357.41 g/mol, XLogP of 4.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 3770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).