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

C18H17F2NO3 — CID 67115825

IUPAC[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(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/t12-,15+,18-/m0/s1
InChIKeyGNOAEFHOHLWQKV-PNPHSEOMSA-N
MW333.33 g/mol
LogP3.58
Rot. Bonds2

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

[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate (PubChem CID 67115825) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
PubChem CID67115825
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
SMILESCC(=O)O[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(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/t12-,15+,18-/m0/s1
InChIKeyGNOAEFHOHLWQKV-PNPHSEOMSA-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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Related Compounds

[6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate
CID 67115827
tert-butyl N-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
CID 58467988
tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67115872
tert-butyl-[(5S,6R,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67116301
6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 66810915
(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-9-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 58468013
1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660839
1-[(5S,8S)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
CID 158660838
[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
CID 67115949
2-[6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetic acid
CID 76795213
3-(2,3-difluorophenyl)-2-methylcyclopentan-1-ol
CID 64908800
(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
CID 90122589

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The IUPAC name of [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate (CID 67115825) is [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate.
What is the SMILES notation for [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The canonical SMILES for [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate is CC(=O)O[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
The InChIKey is GNOAEFHOHLWQKV-PNPHSEOMSA-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/t12-,15+,18-/m0/s1.
What are the key properties of [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate?
[(5S,6S,9R)-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 [(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] acetate is sourced from PubChem (CID 67115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).