(5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one

C27H30FN3O3 — CID 126691830

About (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one

(5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 126691830) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 126691830
• Molecular Formula: C27H30FN3O3
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.23
• IUPAC Name: (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C=C/C=C(\C=C(/C)F)[C@H]1OC(=O)N(Cc2nc(N3CCC3)ccc2-c2ccccc2OC)C1C
• InChI: InChI=1S/C27H30FN3O3/c1-5-9-20(16-18(2)28)26-19(3)31(27(32)34-26)17-23-21(22-10-6-7-11-24(22)33-4)12-13-25(29-23)30-14-8-15-30/h5-7,9-13,16,19,26H,1,8,14-15,17H2,2-4H3/b18-16+,20-9+/t19?,26-/m0/s1
• InChIKey: XJAHXUOVVBSEKS-YNYOXTBUSA-N
• XLogP: 5.66
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one (CID 126691830) is (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one is C=C/C=C(\C=C(/C)F)[C@H]1OC(=O)N(Cc2nc(N3CCC3)ccc2-c2ccccc2OC)C1C.

What is the InChIKey of (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is XJAHXUOVVBSEKS-YNYOXTBUSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-5-9-20(16-18(2)28)26-19(3)31(27(32)34-26)17-23-21(22-10-6-7-11-24(22)33-4)12-13-25(29-23)30-14-8-15-30/h5-7,9-13,16,19,26H,1,8,14-15,17H2,2-4H3/b18-16+,20-9+/t19?,26-/m0/s1.

What are the key properties of (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one?

(5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 463.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[6-(azetidin-1-yl)-3-(2-methoxyphenyl)-2-pyridinyl]methyl]-5-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 126691830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).