[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

C21H20ClFN2O2 — CID 40562643

IUPAC[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2
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)/b19-13-/t20-/m1/s1
InChIKeyWDBVTUQTZYATPT-QRRJMBGHSA-N
MW386.85 g/mol
LogP5.16
Rot. Bonds3

About [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate

[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate (PubChem CID 40562643) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
PubChem CID40562643
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2
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)/b19-13-/t20-/m1/s1
InChIKeyWDBVTUQTZYATPT-QRRJMBGHSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
CID 7084619
(2Z,3S)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7084563
1-(2,6-difluorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 38255420
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 24614374
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
1-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 18094756
[(1R,2S,5R,8R)-2-piperidin-1-yl-8-bicyclo[3.2.1]octanyl] N-phenylcarbamate
CID 99720110
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107

Frequently Asked Questions

What is the IUPAC name of [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The IUPAC name of [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate (CID 40562643) is [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate.
What is the SMILES notation for [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The canonical SMILES for [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@H]1/C(=C/c2c(F)cccc2Cl)N2CCC1CC2.
What is the InChIKey of [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
The InChIKey is WDBVTUQTZYATPT-QRRJMBGHSA-N. 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)/b19-13-/t20-/m1/s1.
What are the key properties of [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate?
[(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate has a molecular weight of 386.85 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,3R)-2-[(2-chloro-6-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 40562643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).