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

C25H30FNO2 — CID 71655478

IUPAC(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C25H30FNO2/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18/h8-13,15,18,21,24-25,27H,1-7,14,16H2/t21-,24+,25-/m0/s1
InChIKeyFZVLRMVSDATVBF-GPUOULLFSA-N
MW395.52 g/mol
LogP6.25
Rot. Bonds4

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

(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655478) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655478
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Name(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C25H30FNO2/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18/h8-13,15,18,21,24-25,27H,1-7,14,16H2/t21-,24+,25-/m0/s1
InChIKeyFZVLRMVSDATVBF-GPUOULLFSA-N
XLogP6.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655478) is (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Fc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1.
What is the InChIKey of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is FZVLRMVSDATVBF-GPUOULLFSA-N. The full InChI is InChI=1S/C25H30FNO2/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18/h8-13,15,18,21,24-25,27H,1-7,14,16H2/t21-,24+,25-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 395.52 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).