(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one

C16H14F2NO2+ — CID 147060460

IUPAC(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one
SMILESO=C1CC[C@@H](c2cccc(F)c2F)Cc2ccc[n+](O)c21
InChIInChI=1S/C16H14F2NO2/c17-13-5-1-4-12(15(13)18)10-6-7-14(20)16-11(9-10)3-2-8-19(16)21/h1-5,8,10,21H,6-7,9H2/q+1/t10-/m1/s1
InChIKeyBDBJWJMJLFTWGR-SNVBAGLBSA-N
MW290.29 g/mol
LogP2.79
Rot. Bonds1

About (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one

(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one (PubChem CID 147060460) has the molecular formula C16H14F2NO2+ and a molecular weight of 290.29 g/mol. Its IUPAC name is (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one.

Molecular Properties

Compound Name(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one
PubChem CID147060460
Molecular FormulaC16H14F2NO2+
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one
SMILESO=C1CC[C@@H](c2cccc(F)c2F)Cc2ccc[n+](O)c21
InChIInChI=1S/C16H14F2NO2/c17-13-5-1-4-12(15(13)18)10-6-7-14(20)16-11(9-10)3-2-8-19(16)21/h1-5,8,10,21H,6-7,9H2/q+1/t10-/m1/s1
InChIKeyBDBJWJMJLFTWGR-SNVBAGLBSA-N
XLogP2.79
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 66810915
3-[4-(2,3-difluorophenyl)cyclohexyl]cyclobutan-1-one
CID 59346077
6-(2,3-difluorophenyl)azepan-2-one
CID 78018722
6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-8,9-diol
CID 76795210
4-(2,3-difluorophenyl)-1-methylpiperidine
CID 57438792
1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 66811353
2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
CID 67449972
2-[4-(2,3-difluorophenyl)cyclohexyl]ethanol
CID 139792996
2-(2,3-difluorophenyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 115502761
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65406653
2-(2,3-dihydro-1H-inden-1-yl)-6-fluorophenol
CID 173126795
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one?
The IUPAC name of (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one (CID 147060460) is (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one.
What is the SMILES notation for (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one?
The canonical SMILES for (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one is O=C1CC[C@@H](c2cccc(F)c2F)Cc2ccc[n+](O)c21.
What is the InChIKey of (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one?
The InChIKey is BDBJWJMJLFTWGR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14F2NO2/c17-13-5-1-4-12(15(13)18)10-6-7-14(20)16-11(9-10)3-2-8-19(16)21/h1-5,8,10,21H,6-7,9H2/q+1/t10-/m1/s1.
What are the key properties of (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one?
(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one has a molecular weight of 290.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one is sourced from PubChem (CID 147060460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).