12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C23H20N2O3 — CID 3500970

IUPAC12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N2O3/c1-12-5-7-14-15(24-12)8-9-17-22(14)21(13-6-10-18(26)20(28)11-13)23-16(25-17)3-2-4-19(23)27/h5-11,21,25-26,28H,2-4H2,1H3
InChIKeyZREQECYWWGBHBW-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.52
Rot. Bonds1

About 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 3500970) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID3500970
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N2O3/c1-12-5-7-14-15(24-12)8-9-17-22(14)21(13-6-10-18(26)20(28)11-13)23-16(25-17)3-2-4-19(23)27/h5-11,21,25-26,28H,2-4H2,1H3
InChIKeyZREQECYWWGBHBW-UHFFFAOYSA-N
XLogP4.52
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 3500970) is 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccc(O)c(O)c1.
What is the InChIKey of 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is ZREQECYWWGBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-12-5-7-14-15(24-12)8-9-17-22(14)21(13-6-10-18(26)20(28)11-13)23-16(25-17)3-2-4-19(23)27/h5-11,21,25-26,28H,2-4H2,1H3.
What are the key properties of 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 372.42 g/mol, XLogP of 4.52, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 3500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).