2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate

C17H23FN2O5S — CID 3956976

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1cccc(F)c1)OCC1CCCN2CCCCC12
InChIInChI=1S/C17H23FN2O5S/c18-14-6-3-7-15(11-14)25-26(22,23)19-17(21)24-12-13-5-4-10-20-9-2-1-8-16(13)20/h3,6-7,11,13,16H,1-2,4-5,8-10,12H2,(H,19,21)
InChIKeyBGRDYKMAFKWCTO-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.44
Rot. Bonds5

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate (PubChem CID 3956976) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
PubChem CID3956976
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1cccc(F)c1)OCC1CCCN2CCCCC12
InChIInChI=1S/C17H23FN2O5S/c18-14-6-3-7-15(11-14)25-26(22,23)19-17(21)24-12-13-5-4-10-20-9-2-1-8-16(13)20/h3,6-7,11,13,16H,1-2,4-5,8-10,12H2,(H,19,21)
InChIKeyBGRDYKMAFKWCTO-UHFFFAOYSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate with MolForge

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Related Compounds

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(2-fluorophenoxy)sulfonylcarbamate
CID 7044817
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(2,3-dichlorophenoxy)sulfonylcarbamate
CID 3463214
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(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,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
CID 7061084
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
CID 1273198
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate (CID 3956976) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate is O=C(NS(=O)(=O)Oc1cccc(F)c1)OCC1CCCN2CCCCC12.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate?
The InChIKey is BGRDYKMAFKWCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c18-14-6-3-7-15(11-14)25-26(22,23)19-17(21)24-12-13-5-4-10-20-9-2-1-8-16(13)20/h3,6-7,11,13,16H,1-2,4-5,8-10,12H2,(H,19,21).
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate has a molecular weight of 386.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate is sourced from PubChem (CID 3956976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).