(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

C16H19F2N3O4 — CID 44581246

IUPAC(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19F2N3O4/c1-19-15(22)13-9-21(16(23)25-13)10-7-11(17)14(12(18)8-10)20-3-2-5-24-6-4-20/h7-8,13H,2-6,9H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyIMFPFIQLNAZUHE-CYBMUJFWSA-N
MW355.34 g/mol
LogP1.26
Rot. Bonds3

About (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 44581246) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID44581246
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19F2N3O4/c1-19-15(22)13-9-21(16(23)25-13)10-7-11(17)14(12(18)8-10)20-3-2-5-24-6-4-20/h7-8,13H,2-6,9H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyIMFPFIQLNAZUHE-CYBMUJFWSA-N
XLogP1.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide (CID 44581246) is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is CNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is IMFPFIQLNAZUHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c1-19-15(22)13-9-21(16(23)25-13)10-7-11(17)14(12(18)8-10)20-3-2-5-24-6-4-20/h7-8,13H,2-6,9H2,1H3,(H,19,22)/t13-/m1/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 44581246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).