(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

C21H18FN5O3S — CID 70973570

IUPAC(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(C2CC(c3ccc(N4CC(n5ccnn5)OC4=O)cc3F)=CS2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C21H18FN5O3S/c22-17-6-13(26-7-19(30-20(26)28)27-4-3-24-25-27)1-2-14(17)12-5-18(31-10-12)21(11-23)15-8-29-9-16(15)21/h1-4,6,10,15-16,18-19H,5,7-9H2/t15-,16+,18?,19?,21?
InChIKeyKJEBGFFJYNVUDG-OSWRJNDQSA-N
MW439.47 g/mol
LogP3.21
Rot. Bonds4

About (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 70973570) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID70973570
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(C2CC(c3ccc(N4CC(n5ccnn5)OC4=O)cc3F)=CS2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C21H18FN5O3S/c22-17-6-13(26-7-19(30-20(26)28)27-4-3-24-25-27)1-2-14(17)12-5-18(31-10-12)21(11-23)15-8-29-9-16(15)21/h1-4,6,10,15-16,18-19H,5,7-9H2/t15-,16+,18?,19?,21?
InChIKeyKJEBGFFJYNVUDG-OSWRJNDQSA-N
XLogP3.21
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Related Compounds

(1R,5S)-6-[5-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 70973615
(1R,5S)-6-[5-[2-fluoro-4-[5-(5-fluorotriazol-1-yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 70973576
tert-butyl N-[6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexan-6-yl]carbamate
CID 68615492
(5R)-3-[3-fluoro-4-[1-[(2R)-2-hydroxy-3-methylsulfanylpropanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 69364702
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137
3-[3-fluoro-4-[6-(triazol-1-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72752230
(5R)-3-(3-fluoro-4-thiophen-2-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 141353390
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 23294656
(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
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71147960
3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile
CID 11718711
(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626595

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (CID 70973570) is (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(C2CC(c3ccc(N4CC(n5ccnn5)OC4=O)cc3F)=CS2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is KJEBGFFJYNVUDG-OSWRJNDQSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c22-17-6-13(26-7-19(30-20(26)28)27-4-3-24-25-27)1-2-14(17)12-5-18(31-10-12)21(11-23)15-8-29-9-16(15)21/h1-4,6,10,15-16,18-19H,5,7-9H2/t15-,16+,18?,19?,21?.
What are the key properties of (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
(1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 439.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[4-[2-fluoro-4-[2-oxo-5-(triazol-1-yl)-1,3-oxazolidin-3-yl]phenyl]-2,3-dihydrothiophen-2-yl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 70973570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).