(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H26FNO — CID 11151953

IUPAC(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2
InChIInChI=1S/C22H26FNO/c1-22(2,3)14-10-11-19-17(13-14)21-16(8-6-12-25-21)20(24-19)15-7-4-5-9-18(15)23/h4-5,7,9-11,13,16,20-21,24H,6,8,12H2,1-3H3/t16-,20-,21-/m0/s1
InChIKeyLVBHEOKQPKPEQE-NDXORKPFSA-N
MW339.45 g/mol
LogP5.76
Rot. Bonds1

About (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11151953) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11151953
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2
InChIInChI=1S/C22H26FNO/c1-22(2,3)14-10-11-19-17(13-14)21-16(8-6-12-25-21)20(24-19)15-7-4-5-9-18(15)23/h4-5,7,9-11,13,16,20-21,24H,6,8,12H2,1-3H3/t16-,20-,21-/m0/s1
InChIKeyLVBHEOKQPKPEQE-NDXORKPFSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11151953) is (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2.
What is the InChIKey of (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is LVBHEOKQPKPEQE-NDXORKPFSA-N. The full InChI is InChI=1S/C22H26FNO/c1-22(2,3)14-10-11-19-17(13-14)21-16(8-6-12-25-21)20(24-19)15-7-4-5-9-18(15)23/h4-5,7,9-11,13,16,20-21,24H,6,8,12H2,1-3H3/t16-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 339.45 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11151953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).