3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

C18H20FN3O6 — CID 144673337

IUPAC3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2c(C3OCCO3)cc3c(N4CCOC4=O)noc3c2F)CCO1
InChIInChI=1S/C18H20FN3O6/c1-10-9-21(2-4-24-10)14-11(17-25-6-7-26-17)8-12-15(13(14)19)28-20-16(12)22-3-5-27-18(22)23/h8,10,17H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyKKHOHDLKZLDQSB-JTQLQIEISA-N
MW393.37 g/mol
LogP2.19
Rot. Bonds3

About 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (PubChem CID 144673337) has the molecular formula C18H20FN3O6 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
PubChem CID144673337
Molecular FormulaC18H20FN3O6
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2c(C3OCCO3)cc3c(N4CCOC4=O)noc3c2F)CCO1
InChIInChI=1S/C18H20FN3O6/c1-10-9-21(2-4-24-10)14-11(17-25-6-7-26-17)8-12-15(13(14)19)28-20-16(12)22-3-5-27-18(22)23/h8,10,17H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyKKHOHDLKZLDQSB-JTQLQIEISA-N
XLogP2.19
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (CID 144673337) is 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is C[C@H]1CN(c2c(C3OCCO3)cc3c(N4CCOC4=O)noc3c2F)CCO1.
What is the InChIKey of 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is KKHOHDLKZLDQSB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20FN3O6/c1-10-9-21(2-4-24-10)14-11(17-25-6-7-26-17)8-12-15(13(14)19)28-20-16(12)22-3-5-27-18(22)23/h8,10,17H,2-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 393.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144673337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).