(5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C28H27FN8O3 — CID 58653734

About (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 58653734) has the molecular formula C28H27FN8O3 and a molecular weight of 542.58 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 58653734
• Molecular Formula: C28H27FN8O3
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.22
• IUPAC Name: (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CNCCc4ccncc4)C3)nc2)c(F)c1
• InChI: InChI=1S/C28H27FN8O3/c29-25-13-21(37-18-23(39-28(37)38)17-36-12-11-33-35-36)2-3-24(25)20-1-4-26(32-15-20)27-14-22(40-34-27)16-31-10-7-19-5-8-30-9-6-19/h1-6,8-9,11-13,15,22-23,31H,7,10,14,16-18H2/t22?,23-/m0/s1
• InChIKey: UOOXZYQLZDNWFC-WCSIJFPASA-N
• XLogP: 3.22
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 58653734) is (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-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-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CNCCc4ccncc4)C3)nc2)c(F)c1.

What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is UOOXZYQLZDNWFC-WCSIJFPASA-N. The full InChI is InChI=1S/C28H27FN8O3/c29-25-13-21(37-18-23(39-28(37)38)17-36-12-11-33-35-36)2-3-24(25)20-1-4-26(32-15-20)27-14-22(40-34-27)16-31-10-7-19-5-8-30-9-6-19/h1-6,8-9,11-13,15,22-23,31H,7,10,14,16-18H2/t22?,23-/m0/s1.

What are the key properties of (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

(5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 542.58 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3-fluoro-4-[6-[5-[(2-pyridin-4-ylethylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58653734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).