3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one

C20H26ClFN2O4 — CID 77105923

IUPAC3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCCC1CCN(C[C@H]2COc3c(F)cc(Cl)cc3O2)CC1
InChIInChI=1S/C20H26ClFN2O4/c21-15-10-17(22)19-18(11-15)28-16(13-27-19)12-23-6-3-14(4-7-23)2-1-5-24-8-9-26-20(24)25/h10-11,14,16H,1-9,12-13H2/t16-/m0/s1
InChIKeyJHCWBIZKXWASFG-INIZCTEOSA-N
MW412.89 g/mol
LogP3.56
Rot. Bonds6

About 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one

3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one (PubChem CID 77105923) has the molecular formula C20H26ClFN2O4 and a molecular weight of 412.89 g/mol. Its IUPAC name is 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one
PubChem CID77105923
Molecular FormulaC20H26ClFN2O4
Molecular Weight412.89 g/mol
Exact Mass412.16
IUPAC Name3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCCC1CCN(C[C@H]2COc3c(F)cc(Cl)cc3O2)CC1
InChIInChI=1S/C20H26ClFN2O4/c21-15-10-17(22)19-18(11-15)28-16(13-27-19)12-23-6-3-14(4-7-23)2-1-5-24-8-9-26-20(24)25/h10-11,14,16H,1-9,12-13H2/t16-/m0/s1
InChIKeyJHCWBIZKXWASFG-INIZCTEOSA-N
XLogP3.56
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one (CID 77105923) is 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCCC1CCN(C[C@H]2COc3c(F)cc(Cl)cc3O2)CC1.
What is the InChIKey of 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one?
The InChIKey is JHCWBIZKXWASFG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26ClFN2O4/c21-15-10-17(22)19-18(11-15)28-16(13-27-19)12-23-6-3-14(4-7-23)2-1-5-24-8-9-26-20(24)25/h10-11,14,16H,1-9,12-13H2/t16-/m0/s1.
What are the key properties of 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one?
3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one has a molecular weight of 412.89 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[(2S)-7-chloro-5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 77105923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).