(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C23H22F2N6O5 — CID 59531620

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

(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 59531620) has the molecular formula C23H22F2N6O5 and a molecular weight of 500.46 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 59531620
• Molecular Formula: C23H22F2N6O5
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1
• InChI: InChI=1S/C23H22F2N6O5/c24-18-11-15(30-14-16(36-23(30)34)13-29-6-5-26-27-29)12-19(25)21(18)28-7-8-31(35-10-9-28)22(33)17-3-1-2-4-20(17)32/h1-6,11-12,16,32H,7-10,13-14H2/t16-/m0/s1
• InChIKey: UNJYCWMMJBVASW-INIZCTEOSA-N
• XLogP: 2.18
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 59531620) is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

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

The canonical SMILES for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1.

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

The InChIKey is UNJYCWMMJBVASW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F2N6O5/c24-18-11-15(30-14-16(36-23(30)34)13-29-6-5-26-27-29)12-19(25)21(18)28-7-8-31(35-10-9-28)22(33)17-3-1-2-4-20(17)32/h1-6,11-12,16,32H,7-10,13-14H2/t16-/m0/s1.

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

(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 500.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59531620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).