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

C15H17F2N3O4 — CID 44581213

IUPAC(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O4/c16-10-6-9(20-8-12(14(18)21)24-15(20)22)7-11(17)13(10)19-2-1-4-23-5-3-19/h6-7,12H,1-5,8H2,(H2,18,21)/t12-/m1/s1
InChIKeyNQCSQVWGCQURCC-GFCCVEGCSA-N
MW341.31 g/mol
LogP1.00
Rot. Bonds3

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

(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 44581213) has the molecular formula C15H17F2N3O4 and a molecular weight of 341.31 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID44581213
Molecular FormulaC15H17F2N3O4
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O4/c16-10-6-9(20-8-12(14(18)21)24-15(20)22)7-11(17)13(10)19-2-1-4-23-5-3-19/h6-7,12H,1-5,8H2,(H2,18,21)/t12-/m1/s1
InChIKeyNQCSQVWGCQURCC-GFCCVEGCSA-N
XLogP1.00
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.00
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]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 44581213) is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-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]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=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]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is NQCSQVWGCQURCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17F2N3O4/c16-10-6-9(20-8-12(14(18)21)24-15(20)22)7-11(17)13(10)19-2-1-4-23-5-3-19/h6-7,12H,1-5,8H2,(H2,18,21)/t12-/m1/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 341.31 g/mol, XLogP of 1.00, 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]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 44581213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).