(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

C18H19FN4O4 — CID 126495110

IUPAC(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1
InChIInChI=1S/C18H19FN4O4/c19-14-5-12(1-2-15(14)22-8-18(9-22)10-25-11-18)23-7-13(27-17(23)24)6-20-16-3-4-26-21-16/h1-5,13H,6-11H2,(H,20,21)/t13-/m0/s1
InChIKeyNZRQYJRAGMUJIZ-ZDUSSCGKSA-N
MW374.37 g/mol
LogP2.09
Rot. Bonds5

About (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 126495110) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID126495110
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1
InChIInChI=1S/C18H19FN4O4/c19-14-5-12(1-2-15(14)22-8-18(9-22)10-25-11-18)23-7-13(27-17(23)24)6-20-16-3-4-26-21-16/h1-5,13H,6-11H2,(H,20,21)/t13-/m0/s1
InChIKeyNZRQYJRAGMUJIZ-ZDUSSCGKSA-N
XLogP2.09
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.09
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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Related Compounds

3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 22014514
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
N-[1-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyrrolidin-3-yl]acetamide
CID 22014500
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
(5S)-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 70202099
(5R)-6-[4-[2-fluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 147675208
1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
CID 134144709
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120560
3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 135148294
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
(5S)-3-[3,5-difluoro-4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 56928930

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (CID 126495110) is (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1.
What is the InChIKey of (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is NZRQYJRAGMUJIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN4O4/c19-14-5-12(1-2-15(14)22-8-18(9-22)10-25-11-18)23-7-13(27-17(23)24)6-20-16-3-4-26-21-16/h1-5,13H,6-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 374.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126495110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).