[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

C21H21ClFN2O2+ — CID 7084619

IUPAC[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1C(=Cc2c(F)cccc2Cl)[NH+]2CCC1CC2
InChIInChI=1S/C21H20ClFN2O2/c22-17-7-4-8-18(23)16(17)13-19-20(14-9-11-25(19)12-10-14)27-21(26)24-15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2,(H,24,26)/p+1/t20-/m0/s1
InChIKeyWDBVTUQTZYATPT-FQEVSTJZSA-O
MW387.86 g/mol
LogP3.75
Rot. Bonds3

About [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate (PubChem CID 7084619) has the molecular formula C21H21ClFN2O2+ and a molecular weight of 387.86 g/mol. Its IUPAC name is [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
PubChem CID7084619
Molecular FormulaC21H21ClFN2O2+
Molecular Weight387.86 g/mol
Exact Mass387.13
IUPAC Name[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1C(=Cc2c(F)cccc2Cl)[NH+]2CCC1CC2
InChIInChI=1S/C21H20ClFN2O2/c22-17-7-4-8-18(23)16(17)13-19-20(14-9-11-25(19)12-10-14)27-21(26)24-15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2,(H,24,26)/p+1/t20-/m0/s1
InChIKeyWDBVTUQTZYATPT-FQEVSTJZSA-O
XLogP3.75
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate with MolForge

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Related Compounds

[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
CID 40562643
1-(2,6-difluorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 38255420
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
(2Z,3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7084563
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
9H-fluoren-9-ylmethyl N-[3-(2-chloro-6-fluorophenyl)prop-2-enyl]carbamate
CID 169469095
(3,5-dimethylcyclohexyl) N-phenylcarbamate
CID 58534443
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The IUPAC name of [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate (CID 7084619) is [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate.
What is the SMILES notation for [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The canonical SMILES for [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@@H]1C(=Cc2c(F)cccc2Cl)[NH+]2CCC1CC2.
What is the InChIKey of [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The InChIKey is WDBVTUQTZYATPT-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H20ClFN2O2/c22-17-7-4-8-18(23)16(17)13-19-20(14-9-11-25(19)12-10-14)27-21(26)24-15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2,(H,24,26)/p+1/t20-/m0/s1.
What are the key properties of [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate has a molecular weight of 387.86 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 7084619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).