4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol

C16H22FNO2 — CID 95735461

IUPAC4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
SMILESOCCCC[C@@H]1Nc2ccc(F)cc2[C@H]2OCCC[C@H]12
InChIInChI=1S/C16H22FNO2/c17-11-6-7-15-13(10-11)16-12(4-3-9-20-16)14(18-15)5-1-2-8-19/h6-7,10,12,14,16,18-19H,1-5,8-9H2/t12-,14+,16+/m1/s1
InChIKeyWAVKPFJHKVNICS-INWMFGNUSA-N
MW279.35 g/mol
LogP3.25
Rot. Bonds4

About 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol

4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol (PubChem CID 95735461) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
PubChem CID95735461
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
SMILESOCCCC[C@@H]1Nc2ccc(F)cc2[C@H]2OCCC[C@H]12
InChIInChI=1S/C16H22FNO2/c17-11-6-7-15-13(10-11)16-12(4-3-9-20-16)14(18-15)5-1-2-8-19/h6-7,10,12,14,16,18-19H,1-5,8-9H2/t12-,14+,16+/m1/s1
InChIKeyWAVKPFJHKVNICS-INWMFGNUSA-N
XLogP3.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The IUPAC name of 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol (CID 95735461) is 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol.
What is the SMILES notation for 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The canonical SMILES for 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol is OCCCC[C@@H]1Nc2ccc(F)cc2[C@H]2OCCC[C@H]12.
What is the InChIKey of 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The InChIKey is WAVKPFJHKVNICS-INWMFGNUSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-11-6-7-15-13(10-11)16-12(4-3-9-20-16)14(18-15)5-1-2-8-19/h6-7,10,12,14,16,18-19H,1-5,8-9H2/t12-,14+,16+/m1/s1.
What are the key properties of 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol has a molecular weight of 279.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol is sourced from PubChem (CID 95735461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).