5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one

C20H15NO5 — CID 5328656

IUPAC5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
SMILESO=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2
InChIKeyXNUDZGSOZAWWNT-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.03
Rot. Bonds2

About 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one

5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one (PubChem CID 5328656) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one.

Molecular Properties

Compound Name5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
PubChem CID5328656
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
SMILESO=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2
InChIKeyXNUDZGSOZAWWNT-UHFFFAOYSA-N
XLogP3.03
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
CID 54368599
1-benzyl-5-hydroxy-3-methyl-1,7-naphthyridin-2-one
CID 90073694
6-benzyl-4-hydroxy-8-methyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241575
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
1-benzyl-3-(dimethylamino)-4-hydroxyquinolin-2-one
CID 54706810
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
1-benzyl-4-hydroxy-3-methoxy-5,6-dimethylpyridin-2-one
CID 54710992
1-benzyl-5-hydroxy-2,6-dimethylindole-3-carboxamide
CID 3852732
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The IUPAC name of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one (CID 5328656) is 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one.
What is the SMILES notation for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The canonical SMILES for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one is O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The InChIKey is XNUDZGSOZAWWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2.
What are the key properties of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one has a molecular weight of 349.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one is sourced from PubChem (CID 5328656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).