(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one

C18H17FN4O2 — CID 58045372

IUPAC(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc(CN=[N+]=[N-])cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H17FN4O2/c1-2-15-11-23(18(24)25-15)14-7-8-16(17(19)9-14)13-5-3-12(4-6-13)10-21-22-20/h3-9,15H,2,10-11H2,1H3/t15-/m0/s1
InChIKeyVJUJXSMYEFMNSB-HNNXBMFYSA-N
MW340.36 g/mol
LogP5.04
Rot. Bonds5

About (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one

(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one (PubChem CID 58045372) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
PubChem CID58045372
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc(CN=[N+]=[N-])cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H17FN4O2/c1-2-15-11-23(18(24)25-15)14-7-8-16(17(19)9-14)13-5-3-12(4-6-13)10-21-22-20/h3-9,15H,2,10-11H2,1H3/t15-/m0/s1
InChIKeyVJUJXSMYEFMNSB-HNNXBMFYSA-N
XLogP5.04
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[4-[5-(azidomethyl)-2-pyridinyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045457
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
(5S)-5-ethyl-3-[3-fluoro-4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 157350922
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173482012
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
(5S)-5-ethyl-3-[3-fluoro-4-(3-nitrophenyl)phenyl]-1,3-oxazolidin-2-one
CID 157350921
(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one
CID 58045534
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 58681137
3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 143068646
(5S)-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 166997316

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one (CID 58045372) is (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one is CC[C@H]1CN(c2ccc(-c3ccc(CN=[N+]=[N-])cc3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The InChIKey is VJUJXSMYEFMNSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-15-11-23(18(24)25-15)14-7-8-16(17(19)9-14)13-5-3-12(4-6-13)10-21-22-20/h3-9,15H,2,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one has a molecular weight of 340.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58045372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).