bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate

C33H24F2N12O7 — CID 121378684

About bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate

bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate (PubChem CID 121378684) has the molecular formula C33H24F2N12O7 and a molecular weight of 738.63 g/mol. Its IUPAC name is bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate.

Molecular Properties

• Compound Name: bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate
• PubChem CID: 121378684
• Molecular Formula: C33H24F2N12O7
• Molecular Weight: 738.63 g/mol
• Exact Mass: 738.19
• IUPAC Name: bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate
• SMILES: O=C(OC[C@H]1CN(c2ccc(-c3ccc(-c4nn[nH]n4)nc3)c(F)c2)C(=O)O1)OC[C@H]1CN(c2ccc(-c3ccc(-c4nn[nH]n4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C33H24F2N12O7/c34-25-9-19(3-5-23(25)17-1-7-27(36-11-17)29-38-42-43-39-29)46-13-21(53-31(46)48)15-51-33(50)52-16-22-14-47(32(49)54-22)20-4-6-24(26(35)10-20)18-2-8-28(37-12-18)30-40-44-45-41-30/h1-12,21-22H,13-16H2,(H,38,39,42,43)(H,40,41,44,45)/t21-,22-/m1/s1
• InChIKey: IAMJJVQFGKIRFW-FGZHOGPDSA-N
• XLogP: 3.95
• TPSA: 229.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate?

The IUPAC name of bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate (CID 121378684) is bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate.

What is the SMILES notation for bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate?

The canonical SMILES for bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate is O=C(OC[C@H]1CN(c2ccc(-c3ccc(-c4nn[nH]n4)nc3)c(F)c2)C(=O)O1)OC[C@H]1CN(c2ccc(-c3ccc(-c4nn[nH]n4)nc3)c(F)c2)C(=O)O1.

What is the InChIKey of bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate?

The InChIKey is IAMJJVQFGKIRFW-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H24F2N12O7/c34-25-9-19(3-5-23(25)17-1-7-27(36-11-17)29-38-42-43-39-29)46-13-21(53-31(46)48)15-51-33(50)52-16-22-14-47(32(49)54-22)20-4-6-24(26(35)10-20)18-2-8-28(37-12-18)30-40-44-45-41-30/h1-12,21-22H,13-16H2,(H,38,39,42,43)(H,40,41,44,45)/t21-,22-/m1/s1.

What are the key properties of bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate?

bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate has a molecular weight of 738.63 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(5R)-3-[3-fluoro-4-[6-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] carbonate is sourced from PubChem (CID 121378684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).