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

C20H23FN4O7 — CID 90283829

IUPAC(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4/C=N/O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C20H23FN4O7/c1-10-7-24(8-11(2)31-10)16-13(19-28-3-4-29-19)5-14-17(15(16)21)32-23-18(14)25-12(6-22-27)9-30-20(25)26/h5-6,10-12,19,27H,3-4,7-9H2,1-2H3/b22-6+/t10-,11-,12+/m1/s1
InChIKeyTVWIZPILKGMNCI-DREWLCDZSA-N
MW450.42 g/mol
LogP2.41
Rot. Bonds4

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

(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one (PubChem CID 90283829) has the molecular formula C20H23FN4O7 and a molecular weight of 450.42 g/mol. Its IUPAC name is (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one
PubChem CID90283829
Molecular FormulaC20H23FN4O7
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4/C=N/O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C20H23FN4O7/c1-10-7-24(8-11(2)31-10)16-13(19-28-3-4-29-19)5-14-17(15(16)21)32-23-18(14)25-12(6-22-27)9-30-20(25)26/h5-6,10-12,19,27H,3-4,7-9H2,1-2H3/b22-6+/t10-,11-,12+/m1/s1
InChIKeyTVWIZPILKGMNCI-DREWLCDZSA-N
XLogP2.41
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one (CID 90283829) is (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one is C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4/C=N/O)noc3c2F)C[C@@H](C)O1.
What is the InChIKey of (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one?
The InChIKey is TVWIZPILKGMNCI-DREWLCDZSA-N. The full InChI is InChI=1S/C20H23FN4O7/c1-10-7-24(8-11(2)31-10)16-13(19-28-3-4-29-19)5-14-17(15(16)21)32-23-18(14)25-12(6-22-27)9-30-20(25)26/h5-6,10-12,19,27H,3-4,7-9H2,1-2H3/b22-6+/t10-,11-,12+/m1/s1.
What are the key properties of (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one?
(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one has a molecular weight of 450.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90283829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).