[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C22H24FNO2 — CID 143454488

IUPAC[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESC=CCc1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C22H24FNO2/c1-2-3-14-4-11-20-19(12-14)22-18(10-9-17(13-25)26-22)21(24-20)15-5-7-16(23)8-6-15/h2,4-8,11-12,17-18,21-22,24-25H,1,3,9-10,13H2/t17-,18-,21+,22-/m1/s1
InChIKeyRSIYRPMIWFIGFM-RPHTVSPISA-N
MW353.44 g/mol
LogP4.55
Rot. Bonds4

About [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 143454488) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID143454488
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESC=CCc1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C22H24FNO2/c1-2-3-14-4-11-20-19(12-14)22-18(10-9-17(13-25)26-22)21(24-20)15-5-7-16(23)8-6-15/h2,4-8,11-12,17-18,21-22,24-25H,1,3,9-10,13H2/t17-,18-,21+,22-/m1/s1
InChIKeyRSIYRPMIWFIGFM-RPHTVSPISA-N
XLogP4.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 143454488) is [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is C=CCc1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is RSIYRPMIWFIGFM-RPHTVSPISA-N. The full InChI is InChI=1S/C22H24FNO2/c1-2-3-14-4-11-20-19(12-14)22-18(10-9-17(13-25)26-22)21(24-20)15-5-7-16(23)8-6-15/h2,4-8,11-12,17-18,21-22,24-25H,1,3,9-10,13H2/t17-,18-,21+,22-/m1/s1.
What are the key properties of [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
[(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 353.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,5R,10bR)-5-(4-fluorophenyl)-9-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 143454488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).