(5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C21H20F2N8O6 — CID 59531606

About (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 59531606) has the molecular formula C21H20F2N8O6 and a molecular weight of 518.44 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 59531606
• Molecular Formula: C21H20F2N8O6
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.15
• IUPAC Name: (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1
• InChI: InChI=1S/C21H20F2N8O6/c22-15-9-13(29-12-14(36-21(29)33)11-28-6-3-24-26-28)10-16(23)19(15)27-5-4-25-30(8-7-27)20(32)17-1-2-18(37-17)31(34)35/h1-3,6,9-10,14,25H,4-5,7-8,11-12H2/t14-/m0/s1
• InChIKey: CKSCTVLLYMJQGL-AWEZNQCLSA-N
• XLogP: 1.55
• TPSA: 152.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 59531606) is (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1.

What is the InChIKey of (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is CKSCTVLLYMJQGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F2N8O6/c22-15-9-13(29-12-14(36-21(29)33)11-28-6-3-24-26-28)10-16(23)19(15)27-5-4-25-30(8-7-27)20(32)17-1-2-18(37-17)31(34)35/h1-3,6,9-10,14,25H,4-5,7-8,11-12H2/t14-/m0/s1.

What are the key properties of (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

(5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 518.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59531606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).