9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

C21H24FNO2 — CID 11537429

IUPAC9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1F)N2
InChIInChI=1S/C21H24FNO2/c1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22/h4-9,12,18-20,23H,10-11H2,1-3H3
InChIKeyFIJBBZPPJOUKTE-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.75
Rot. Bonds1

About 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 11537429) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

Compound Name9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID11537429
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1F)N2
InChIInChI=1S/C21H24FNO2/c1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22/h4-9,12,18-20,23H,10-11H2,1-3H3
InChIKeyFIJBBZPPJOUKTE-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline with MolForge

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Related Compounds

8-tert-butyl-4-(2,5-difluorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 143069918
9-tert-butyl-5-(2-chloro-6-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(3,5-difluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2,4,5-trifluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
CID 158129368
[(4aS,5S,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
CID 159720991
(4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11772150
9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956783
2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
CID 58956516
(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881764
1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956578
(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956468
(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956473
(4aS,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71049256
[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956389

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The IUPAC name of 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 11537429) is 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.
What is the SMILES notation for 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The canonical SMILES for 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1F)N2.
What is the InChIKey of 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is FIJBBZPPJOUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22/h4-9,12,18-20,23H,10-11H2,1-3H3.
What are the key properties of 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?
9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 341.43 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 11537429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).