[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate

C17H22ClFN2O5S — CID 7310623

IUPAC[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C17H22ClFN2O5S/c18-13-6-7-16(14(19)10-13)26-27(23,24)20-17(22)25-11-12-4-3-9-21-8-2-1-5-15(12)21/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,22)/t12-,15-/m0/s1
InChIKeyDRXWYFJXPPFMLP-WFASDCNBSA-N
MW420.89 g/mol
LogP3.09
Rot. Bonds5

About [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate (PubChem CID 7310623) has the molecular formula C17H22ClFN2O5S and a molecular weight of 420.89 g/mol. Its IUPAC name is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate.

Molecular Properties

Compound Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
PubChem CID7310623
Molecular FormulaC17H22ClFN2O5S
Molecular Weight420.89 g/mol
Exact Mass420.09
IUPAC Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C17H22ClFN2O5S/c18-13-6-7-16(14(19)10-13)26-27(23,24)20-17(22)25-11-12-4-3-9-21-8-2-1-5-15(12)21/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,22)/t12-,15-/m0/s1
InChIKeyDRXWYFJXPPFMLP-WFASDCNBSA-N
XLogP3.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-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
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
CID 3956976
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(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 N-(3,4-dichlorophenyl)carbamate
CID 11874209
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-ylmethyl N-(4-chlorophenoxy)sulfonylcarbamate
CID 4184658
[(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-chlorophenyl)sulfanylpropanoate
CID 11003112

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate?
The IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate (CID 7310623) is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate.
What is the SMILES notation for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate?
The canonical SMILES for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate is O=C(NS(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate?
The InChIKey is DRXWYFJXPPFMLP-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22ClFN2O5S/c18-13-6-7-16(14(19)10-13)26-27(23,24)20-17(22)25-11-12-4-3-9-21-8-2-1-5-15(12)21/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,22)/t12-,15-/m0/s1.
What are the key properties of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate?
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate has a molecular weight of 420.89 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate is sourced from PubChem (CID 7310623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).