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

C24H18F2N8O2 — CID 59854026

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

(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 59854026) has the molecular formula C24H18F2N8O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 59854026
• Molecular Formula: C24H18F2N8O2
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.15
• IUPAC Name: (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: [C-]#[N+]C1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CN(C#N)C[C@@H]21
• InChI: InChI=1S/C24H18F2N8O2/c1-28-24(17-11-32(13-27)12-18(17)24)21-3-2-14(8-29-21)22-19(25)6-15(7-20(22)26)34-10-16(36-23(34)35)9-33-5-4-30-31-33/h2-8,16-18H,9-12H2/t16-,17-,18+,24?/m0/s1
• InChIKey: KICLTYBCYVDJOD-HJHWOVNGSA-N
• XLogP: 2.80
• TPSA: 104.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 59854026) is (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile is [C-]#[N+]C1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CN(C#N)C[C@@H]21.

What is the InChIKey of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is KICLTYBCYVDJOD-HJHWOVNGSA-N. The full InChI is InChI=1S/C24H18F2N8O2/c1-28-24(17-11-32(13-27)12-18(17)24)21-3-2-14(8-29-21)22-19(25)6-15(7-20(22)26)34-10-16(36-23(34)35)9-33-5-4-30-31-33/h2-8,16-18H,9-12H2/t16-,17-,18+,24?/m0/s1.

What are the key properties of (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile?

(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 488.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 59854026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).