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

C20H23FN4O6 — CID 123147160

IUPAC3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one
SMILES[H]/N=C/C1CN(c2noc3c(F)c(N4CC(C)OC(C)C4)c(C4OCCO4)cc23)C(=O)O1
InChIInChI=1S/C20H23FN4O6/c1-10-7-24(8-11(2)29-10)16-13(19-27-3-4-28-19)5-14-17(15(16)21)31-23-18(14)25-9-12(6-22)30-20(25)26/h5-6,10-12,19,22H,3-4,7-9H2,1-2H3/b22-6+
InChIKeyCARYOFADQBBKIL-GEVRCRHISA-N
MW434.42 g/mol
LogP2.60
Rot. Bonds4

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

3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one (PubChem CID 123147160) has the molecular formula C20H23FN4O6 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one
PubChem CID123147160
Molecular FormulaC20H23FN4O6
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one
SMILES[H]/N=C/C1CN(c2noc3c(F)c(N4CC(C)OC(C)C4)c(C4OCCO4)cc23)C(=O)O1
InChIInChI=1S/C20H23FN4O6/c1-10-7-24(8-11(2)29-10)16-13(19-27-3-4-28-19)5-14-17(15(16)21)31-23-18(14)25-9-12(6-22)30-20(25)26/h5-6,10-12,19,22H,3-4,7-9H2,1-2H3/b22-6+
InChIKeyCARYOFADQBBKIL-GEVRCRHISA-N
XLogP2.60
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one (CID 123147160) is 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one is [H]/N=C/C1CN(c2noc3c(F)c(N4CC(C)OC(C)C4)c(C4OCCO4)cc23)C(=O)O1.
What is the InChIKey of 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one?
The InChIKey is CARYOFADQBBKIL-GEVRCRHISA-N. The full InChI is InChI=1S/C20H23FN4O6/c1-10-7-24(8-11(2)29-10)16-13(19-27-3-4-28-19)5-14-17(15(16)21)31-23-18(14)25-9-12(6-22)30-20(25)26/h5-6,10-12,19,22H,3-4,7-9H2,1-2H3/b22-6+.
What are the key properties of 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one?
3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one has a molecular weight of 434.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methanimidoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123147160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).