3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

C18H22ClFN2O2 — CID 144968662

IUPAC3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCC(=O)CN1C2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C18H22ClFN2O2/c1-11(23)10-22-16-2-3-17(22)5-12(4-16)9-21-18(24)13-6-14(19)8-15(20)7-13/h6-8,12,16-17H,2-5,9-10H2,1H3,(H,21,24)/t12?,16-,17?/m0/s1
InChIKeyLXTPBRMSOMNCPQ-PDOTXMHQSA-N
MW352.84 g/mol
LogP3.04
Rot. Bonds5

About 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (PubChem CID 144968662) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
PubChem CID144968662
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCC(=O)CN1C2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C18H22ClFN2O2/c1-11(23)10-22-16-2-3-17(22)5-12(4-16)9-21-18(24)13-6-14(19)8-15(20)7-13/h6-8,12,16-17H,2-5,9-10H2,1H3,(H,21,24)/t12?,16-,17?/m0/s1
InChIKeyLXTPBRMSOMNCPQ-PDOTXMHQSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (CID 144968662) is 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is CC(=O)CN1C2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2.
What is the InChIKey of 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The InChIKey is LXTPBRMSOMNCPQ-PDOTXMHQSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-11(23)10-22-16-2-3-17(22)5-12(4-16)9-21-18(24)13-6-14(19)8-15(20)7-13/h6-8,12,16-17H,2-5,9-10H2,1H3,(H,21,24)/t12?,16-,17?/m0/s1.
What are the key properties of 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide has a molecular weight of 352.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is sourced from PubChem (CID 144968662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).