(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C17H19F2N5O3 — CID 11988305

IUPAC(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C17H19F2N5O3/c18-14-8-12(9-15(19)16(14)22-3-1-6-26-7-5-22)24-11-13(27-17(24)25)10-23-4-2-20-21-23/h2,4,8-9,13H,1,3,5-7,10-11H2/t13-/m0/s1
InChIKeyUGKSXRUMBIXEMR-ZDUSSCGKSA-N
MW379.37 g/mol
LogP1.81
Rot. Bonds4

About (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 11988305) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID11988305
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCCOCC2)c(F)c1
InChIInChI=1S/C17H19F2N5O3/c18-14-8-12(9-15(19)16(14)22-3-1-6-26-7-5-22)24-11-13(27-17(24)25)10-23-4-2-20-21-23/h2,4,8-9,13H,1,3,5-7,10-11H2/t13-/m0/s1
InChIKeyUGKSXRUMBIXEMR-ZDUSSCGKSA-N
XLogP1.81
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
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-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 11988305) is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCCOCC2)c(F)c1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is UGKSXRUMBIXEMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c18-14-8-12(9-15(19)16(14)22-3-1-6-26-7-5-22)24-11-13(27-17(24)25)10-23-4-2-20-21-23/h2,4,8-9,13H,1,3,5-7,10-11H2/t13-/m0/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 379.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11988305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).