5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one

C21H16FNO2 — CID 66553454

IUPAC5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one
SMILESCc1cccc(C)c1-n1c(=O)c2ccc(F)cc2c2ccc(O)cc21
InChIInChI=1S/C21H16FNO2/c1-12-4-3-5-13(2)20(12)23-19-11-15(24)7-9-16(19)18-10-14(22)6-8-17(18)21(23)25/h3-11,24H,1-2H3
InChIKeySHEBRNZAYJGXRY-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.61
Rot. Bonds1

About 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one

5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one (PubChem CID 66553454) has the molecular formula C21H16FNO2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one
PubChem CID66553454
Molecular FormulaC21H16FNO2
Molecular Weight333.36 g/mol
Exact Mass333.12
IUPAC Name5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one
SMILESCc1cccc(C)c1-n1c(=O)c2ccc(F)cc2c2ccc(O)cc21
InChIInChI=1S/C21H16FNO2/c1-12-4-3-5-13(2)20(12)23-19-11-15(24)7-9-16(19)18-10-14(22)6-8-17(18)21(23)25/h3-11,24H,1-2H3
InChIKeySHEBRNZAYJGXRY-UHFFFAOYSA-N
XLogP4.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-2,3,8,9-tetrahydroxy-5,6-dihydrophenanthridin-6-one
CID 5328655
N,N-diethyl-4-((1-(2-fluorophenethyl)piperidin-4-yl)(3-hydroxyphenyl)amino)benzamide
CID 45486011
N,N-diethyl-4-((1-(3-fluorophenethyl)piperidin-4-yl)(3-hydroxyphenyl)amino)benzamide
CID 45486035
2,7-Bis-(3-hydroxy-phenyl)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
CID 1102900
2-(3-hydroxyphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 716761
[4-(4-Fluorophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 2106289
2-(3-Hydroxyphenyl)-6-(1-piperidinyl)benzo[de]isoquinoline-1,3-dione
CID 2937718
Mls002707319
CID 5381803
5-Butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-hydroxyphenanthridin-6-one
CID 90656127
2-(3-hydroxyphenyl)-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione
CID 692657
N-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methylbenzamide
CID 60197920
N,3-bis(3-hydroxyphenyl)-N-methylbenzamide
CID 60197922

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one?
The IUPAC name of 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one (CID 66553454) is 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one?
The canonical SMILES for 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one is Cc1cccc(C)c1-n1c(=O)c2ccc(F)cc2c2ccc(O)cc21.
What is the InChIKey of 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one?
The InChIKey is SHEBRNZAYJGXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2/c1-12-4-3-5-13(2)20(12)23-19-11-15(24)7-9-16(19)18-10-14(22)6-8-17(18)21(23)25/h3-11,24H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one?
5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one has a molecular weight of 333.36 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-9-fluoro-3-hydroxyphenanthridin-6-one is sourced from PubChem (CID 66553454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).