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

C24H20F2N6O2 — CID 11202813

IUPAC(1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H20F2N6O2/c25-21-8-15(32-12-16(34-23(32)33)11-31-6-5-29-30-31)2-3-17(21)14-1-4-18(22(26)7-14)24(13-27)19-9-28-10-20(19)24/h1-8,16,19-20,28H,9-12H2/t16-,19-,20+,24?/m0/s1
InChIKeyJPJRMMZWABKFRU-REXDCOFWSA-N
MW462.46 g/mol
LogP2.86
Rot. Bonds5

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

(1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 11202813) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 g/mol. Its IUPAC name is (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID11202813
Molecular FormulaC24H20F2N6O2
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name(1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H20F2N6O2/c25-21-8-15(32-12-16(34-23(32)33)11-31-6-5-29-30-31)2-3-17(21)14-1-4-18(22(26)7-14)24(13-27)19-9-28-10-20(19)24/h1-8,16,19-20,28H,9-12H2/t16-,19-,20+,24?/m0/s1
InChIKeyJPJRMMZWABKFRU-REXDCOFWSA-N
XLogP2.86
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 11202813) is (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is JPJRMMZWABKFRU-REXDCOFWSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c25-21-8-15(32-12-16(34-23(32)33)11-31-6-5-29-30-31)2-3-17(21)14-1-4-18(22(26)7-14)24(13-27)19-9-28-10-20(19)24/h1-8,16,19-20,28H,9-12H2/t16-,19-,20+,24?/m0/s1.
What are the key properties of (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
(1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 462.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[2-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 11202813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).