[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate

C17H22FNO2 — CID 929092

IUPAC[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
SMILESO=C(OC[C@H]1CCCN2CCCC[C@H]12)c1ccccc1F
InChIInChI=1S/C17H22FNO2/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2/t13-,16-/m1/s1
InChIKeyHIQQSLPHHOZEQQ-CZUORRHYSA-N
MW291.37 g/mol
LogP3.25
Rot. Bonds3

About [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate (PubChem CID 929092) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
PubChem CID929092
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
SMILESO=C(OC[C@H]1CCCN2CCCC[C@H]12)c1ccccc1F
InChIInChI=1S/C17H22FNO2/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2/t13-,16-/m1/s1
InChIKeyHIQQSLPHHOZEQQ-CZUORRHYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate with MolForge

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
CID 7044817
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-oxochromene-3-carboxylate
CID 1241195
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate
CID 96504413
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
CID 3096151

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate?
The IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate (CID 929092) is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate is O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1ccccc1F.
What is the InChIKey of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate?
The InChIKey is HIQQSLPHHOZEQQ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22FNO2/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2/t13-,16-/m1/s1.
What are the key properties of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate?
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate has a molecular weight of 291.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 929092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).