5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol

C20H20F3NO2 — CID 143070128

IUPAC5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESCC(F)(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccc(F)c(O)c1)N2
InChIInChI=1S/C20H20F3NO2/c1-20(22,23)12-5-7-16-14(10-12)19-13(3-2-8-26-19)18(24-16)11-4-6-15(21)17(25)9-11/h4-7,9-10,13,18-19,24-25H,2-3,8H2,1H3/t13?,18-,19?/m0/s1
InChIKeyAEWXJXOERHCHJF-SZSCYUJKSA-N
MW363.38 g/mol
LogP5.28
Rot. Bonds2

About 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol

5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (PubChem CID 143070128) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
PubChem CID143070128
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
SMILESCC(F)(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccc(F)c(O)c1)N2
InChIInChI=1S/C20H20F3NO2/c1-20(22,23)12-5-7-16-14(10-12)19-13(3-2-8-26-19)18(24-16)11-4-6-15(21)17(25)9-11/h4-7,9-10,13,18-19,24-25H,2-3,8H2,1H3/t13?,18-,19?/m0/s1
InChIKeyAEWXJXOERHCHJF-SZSCYUJKSA-N
XLogP5.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163025
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163393
(4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11185891
(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11300450
3-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11325207
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11450574
((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422
4-((2R,4aS,5R,10bS)-2-((methylamino)methyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 46881584
1-((2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881627
(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881841

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The IUPAC name of 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol (CID 143070128) is 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol.
What is the SMILES notation for 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The canonical SMILES for 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is CC(F)(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccc(F)c(O)c1)N2.
What is the InChIKey of 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
The InChIKey is AEWXJXOERHCHJF-SZSCYUJKSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-20(22,23)12-5-7-16-14(10-12)19-13(3-2-8-26-19)18(24-16)11-4-6-15(21)17(25)9-11/h4-7,9-10,13,18-19,24-25H,2-3,8H2,1H3/t13?,18-,19?/m0/s1.
What are the key properties of 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol?
5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol has a molecular weight of 363.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol is sourced from PubChem (CID 143070128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).