(5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one

C22H22F4N4O6 — CID 161491641

About (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 161491641) has the molecular formula C22H22F4N4O6 and a molecular weight of 514.43 g/mol. Its IUPAC name is (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
• PubChem CID: 161491641
• Molecular Formula: C22H22F4N4O6
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.15
• IUPAC Name: (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
• SMILES: O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Cc4ccon4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C22H22F4N4O6/c23-16-10-14(29-12-15(36-22(29)33)1-2-18(31)21(25)26)11-17(24)20(16)28-4-5-30(35-8-6-28)19(32)9-13-3-7-34-27-13/h3,7,10-11,15,21H,1-2,4-6,8-9,12H2/t15-/m0/s1
• InChIKey: WFRLVTPZLINVTP-HNNXBMFYSA-N
• XLogP: 2.72
• TPSA: 105.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one (CID 161491641) is (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Cc4ccon4)CC3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one?

The InChIKey is WFRLVTPZLINVTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F4N4O6/c23-16-10-14(29-12-15(36-22(29)33)1-2-18(31)21(25)26)11-17(24)20(16)28-4-5-30(35-8-6-28)19(32)9-13-3-7-34-27-13/h3,7,10-11,15,21H,1-2,4-6,8-9,12H2/t15-/m0/s1.

What are the key properties of (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one?

(5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 514.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[3,5-difluoro-4-[2-[2-(1,2-oxazol-3-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 161491641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).