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

C23H24F4N4O4 — CID 153199312

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

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 153199312) has the molecular formula C23H24F4N4O4 and a molecular weight of 496.46 g/mol. Its IUPAC name is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-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-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 153199312
• Molecular Formula: C23H24F4N4O4
• Molecular Weight: 496.46 g/mol
• Exact Mass: 496.17
• IUPAC Name: (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(Cc4cccnc4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C23H24F4N4O4/c24-18-10-16(31-14-17(35-23(31)33)3-4-20(32)22(26)27)11-19(25)21(18)29-6-7-30(34-9-8-29)13-15-2-1-5-28-12-15/h1-2,5,10-12,17,22H,3-4,6-9,13-14H2/t17-/m0/s1
• InChIKey: WJPGXCJXBITIDJ-KRWDZBQOSA-N
• XLogP: 3.55
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	3.55
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-[3,5-difluoro-4-[2-(pyridin-3-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-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 153199312) is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-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-[3,5-difluoro-4-[2-(pyridin-3-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-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2cc(F)c(N3CCON(Cc4cccnc4)CC3)c(F)c2)C(=O)O1)C(F)F.

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

The InChIKey is WJPGXCJXBITIDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24F4N4O4/c24-18-10-16(31-14-17(35-23(31)33)3-4-20(32)22(26)27)11-19(25)21(18)29-6-7-30(34-9-8-29)13-15-2-1-5-28-12-15/h1-2,5,10-12,17,22H,3-4,6-9,13-14H2/t17-/m0/s1.

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

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 496.46 g/mol, XLogP of 3.55, 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-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 153199312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).