(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one

C19H20F2N4O3S — CID 59531554

IUPAC(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CSc2ccccn2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1
InChIInChI=1S/C19H20F2N4O3S/c20-15-9-13(10-16(21)18(15)24-6-5-23-27-8-7-24)25-11-14(28-19(25)26)12-29-17-3-1-2-4-22-17/h1-4,9-10,14,23H,5-8,11-12H2/t14-/m1/s1
InChIKeyPQZRDINUJGMELB-CQSZACIVSA-N
MW422.46 g/mol
LogP2.82
Rot. Bonds5

About (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one (PubChem CID 59531554) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one
PubChem CID59531554
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CSc2ccccn2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1
InChIInChI=1S/C19H20F2N4O3S/c20-15-9-13(10-16(21)18(15)24-6-5-23-27-8-7-24)25-11-14(28-19(25)26)12-29-17-3-1-2-4-22-17/h1-4,9-10,14,23H,5-8,11-12H2/t14-/m1/s1
InChIKeyPQZRDINUJGMELB-CQSZACIVSA-N
XLogP2.82
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one (CID 59531554) is (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CSc2ccccn2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is PQZRDINUJGMELB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c20-15-9-13(10-16(21)18(15)24-6-5-23-27-8-7-24)25-11-14(28-19(25)26)12-29-17-3-1-2-4-22-17/h1-4,9-10,14,23H,5-8,11-12H2/t14-/m1/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 422.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59531554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).