3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one

C18H18F2N2O6 — CID 90284167

IUPAC3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(C2CCOCC2)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C18H18F2N2O6/c19-13-10(17-25-5-6-26-17)7-11-15(14(13)20)28-21-16(11)22-12(8-27-18(22)23)9-1-3-24-4-2-9/h7,9,12,17H,1-6,8H2
InChIKeyPAYWSDXYDSXHKZ-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.90
Rot. Bonds3

About 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one

3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one (PubChem CID 90284167) has the molecular formula C18H18F2N2O6 and a molecular weight of 396.35 g/mol. Its IUPAC name is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one
PubChem CID90284167
Molecular FormulaC18H18F2N2O6
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(C2CCOCC2)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C18H18F2N2O6/c19-13-10(17-25-5-6-26-17)7-11-15(14(13)20)28-21-16(11)22-12(8-27-18(22)23)9-1-3-24-4-2-9/h7,9,12,17H,1-6,8H2
InChIKeyPAYWSDXYDSXHKZ-UHFFFAOYSA-N
XLogP2.90
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one (CID 90284167) is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one is O=C1OCC(C2CCOCC2)N1c1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one?
The InChIKey is PAYWSDXYDSXHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6/c19-13-10(17-25-5-6-26-17)7-11-15(14(13)20)28-21-16(11)22-12(8-27-18(22)23)9-1-3-24-4-2-9/h7,9,12,17H,1-6,8H2.
What are the key properties of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one?
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one has a molecular weight of 396.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 90284167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).