(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

C23H25F3N4O4 — CID 146768212

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

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 146768212) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 146768212
• Molecular Formula: C23H25F3N4O4
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.18
• IUPAC Name: (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C(CC[C@H]1CN(c2ccc(N3CCON(Cc4ccncc4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C23H25F3N4O4/c24-19-13-17(30-15-18(34-23(30)32)2-4-21(31)22(25)26)1-3-20(19)28-9-10-29(33-12-11-28)14-16-5-7-27-8-6-16/h1,3,5-8,13,18,22H,2,4,9-12,14-15H2/t18-/m0/s1
• InChIKey: RRAURYDGTMTQSI-SFHVURJKSA-N
• XLogP: 3.41
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 146768212) is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2ccc(N3CCON(Cc4ccncc4)CC3)c(F)c2)C(=O)O1)C(F)F.

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

The InChIKey is RRAURYDGTMTQSI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c24-19-13-17(30-15-18(34-23(30)32)2-4-21(31)22(25)26)1-3-20(19)28-9-10-29(33-12-11-28)14-16-5-7-27-8-6-16/h1,3,5-8,13,18,22H,2,4,9-12,14-15H2/t18-/m0/s1.

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

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 478.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146768212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).