(5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one

C16H22F2N4O7S — CID 90243679

About (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 90243679) has the molecular formula C16H22F2N4O7S and a molecular weight of 452.44 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 90243679
• Molecular Formula: C16H22F2N4O7S
• Molecular Weight: 452.44 g/mol
• Exact Mass: 452.12
• IUPAC Name: (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1O[C@@H](CNO)CN1c1cc(F)c(N2CCON(S(=O)(=O)CCO)CC2)c(F)c1
• InChI: InChI=1S/C16H22F2N4O7S/c17-13-7-11(21-10-12(9-19-25)29-16(21)24)8-14(18)15(13)20-1-2-22(28-5-3-20)30(26,27)6-4-23/h7-8,12,19,23,25H,1-6,9-10H2/t12-/m0/s1
• InChIKey: BKDFPTDJLXVDFN-LBPRGKRZSA-N
• XLogP: -0.36
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.44
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one (CID 90243679) is (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CNO)CN1c1cc(F)c(N2CCON(S(=O)(=O)CCO)CC2)c(F)c1.

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

The InChIKey is BKDFPTDJLXVDFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F2N4O7S/c17-13-7-11(21-10-12(9-19-25)29-16(21)24)8-14(18)15(13)20-1-2-22(28-5-3-20)30(26,27)6-4-23/h7-8,12,19,23,25H,1-6,9-10H2/t12-/m0/s1.

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

(5R)-3-[3,5-difluoro-4-[2-(2-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 452.44 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 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-hydroxyethylsulfonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-[(hydroxyamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90243679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).