[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate

C18H17F2NO3 — CID 67115827

IUPAC[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
SMILESCC(=O)OC1c2cccnc2C(O)CCC1c1cccc(F)c1F
InChIInChI=1S/C18H17F2NO3/c1-10(22)24-18-12(11-4-2-6-14(19)16(11)20)7-8-15(23)17-13(18)5-3-9-21-17/h2-6,9,12,15,18,23H,7-8H2,1H3
InChIKeyGNOAEFHOHLWQKV-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.58
Rot. Bonds2

About [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate

[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate (PubChem CID 67115827) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate.

Molecular Properties

Compound Name[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
PubChem CID67115827
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
SMILESCC(=O)OC1c2cccnc2C(O)CCC1c1cccc(F)c1F
InChIInChI=1S/C18H17F2NO3/c1-10(22)24-18-12(11-4-2-6-14(19)16(11)20)7-8-15(23)17-13(18)5-3-9-21-17/h2-6,9,12,15,18,23H,7-8H2,1H3
InChIKeyGNOAEFHOHLWQKV-UHFFFAOYSA-N
XLogP3.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The IUPAC name of [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate (CID 67115827) is [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate.
What is the SMILES notation for [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The canonical SMILES for [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate is CC(=O)OC1c2cccnc2C(O)CCC1c1cccc(F)c1F.
What is the InChIKey of [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The InChIKey is GNOAEFHOHLWQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-10(22)24-18-12(11-4-2-6-14(19)16(11)20)7-8-15(23)17-13(18)5-3-9-21-17/h2-6,9,12,15,18,23H,7-8H2,1H3.
What are the key properties of [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate has a molecular weight of 333.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate is sourced from PubChem (CID 67115827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).