(1R,5S)-6-[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

C24H21FN6O2 — CID 11775117

IUPAC(1R,5S)-6-[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)cc2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H21FN6O2/c25-22-9-17(31-13-18(33-23(31)32)12-30-8-7-28-29-30)5-6-19(22)15-1-3-16(4-2-15)24(14-26)20-10-27-11-21(20)24/h1-9,18,20-21,27H,10-13H2/t18-,20-,21+,24?/m0/s1
InChIKeyUBBAEDVDFQIANB-RCGHHBJUSA-N
MW444.47 g/mol
LogP2.72
Rot. Bonds5

About (1R,5S)-6-[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-[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 11775117) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is (1R,5S)-6-[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-[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 CID11775117
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name(1R,5S)-6-[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)cc2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H21FN6O2/c25-22-9-17(31-13-18(33-23(31)32)12-30-8-7-28-29-30)5-6-19(22)15-1-3-16(4-2-15)24(14-26)20-10-27-11-21(20)24/h1-9,18,20-21,27H,10-13H2/t18-,20-,21+,24?/m0/s1
InChIKeyUBBAEDVDFQIANB-RCGHHBJUSA-N
XLogP2.72
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-6-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[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-[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 11775117) is (1R,5S)-6-[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-[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-[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)cc2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1R,5S)-6-[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 UBBAEDVDFQIANB-RCGHHBJUSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-22-9-17(31-13-18(33-23(31)32)12-30-8-7-28-29-30)5-6-19(22)15-1-3-16(4-2-15)24(14-26)20-10-27-11-21(20)24/h1-9,18,20-21,27H,10-13H2/t18-,20-,21+,24?/m0/s1.
What are the key properties of (1R,5S)-6-[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-[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 444.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[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 11775117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).