(5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C28H23FN8O2 — CID 59854051

About (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 59854051) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 59854051
• Molecular Formula: C28H23FN8O2
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.19
• IUPAC Name: (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: [C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CN(c3ccccn3)C[C@@H]21
• InChI: InChI=1S/C28H23FN8O2/c1-30-28(22-16-35(17-23(22)28)26-4-2-3-9-31-26)25-8-5-18(13-32-25)21-7-6-19(12-24(21)29)37-15-20(39-27(37)38)14-36-11-10-33-34-36/h2-13,20,22-23H,14-17H2/t20-,22-,23+,28?/m0/s1
• InChIKey: ATTDXYREMGDCNW-KLZVBCHXSA-N
• XLogP: 3.78
• TPSA: 93.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 59854051) is (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CN(c3ccccn3)C[C@@H]21.

What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is ATTDXYREMGDCNW-KLZVBCHXSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-30-28(22-16-35(17-23(22)28)26-4-2-3-9-31-26)25-8-5-18(13-32-25)21-7-6-19(12-24(21)29)37-15-20(39-27(37)38)14-36-11-10-33-34-36/h2-13,20,22-23H,14-17H2/t20-,22-,23+,28?/m0/s1.

What are the key properties of (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

(5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 522.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3-fluoro-4-[6-[(1R,5S)-6-isocyano-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59854051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).