6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C26H28ClF2N3O4 — CID 70179739

About 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 70179739) has the molecular formula C26H28ClF2N3O4 and a molecular weight of 519.98 g/mol. Its IUPAC name is 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• PubChem CID: 70179739
• Molecular Formula: C26H28ClF2N3O4
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.17
• IUPAC Name: 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• SMILES: O=C1Nc2ccc(Cl)cc2C2(CCN(CCCCCN3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)CC2)O1
• InChI: InChI=1S/C26H28ClF2N3O4/c27-18-5-7-22-19(15-18)26(36-24(33)30-22)8-12-31(13-9-26)10-2-1-3-11-32-23(16-35-25(32)34)17-4-6-20(28)21(29)14-17/h4-7,14-15,23H,1-3,8-13,16H2,(H,30,33)/t23-/m1/s1
• InChIKey: PEXRLEXEVUUEIE-HSZRJFAPSA-N
• XLogP: 5.84
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The IUPAC name of 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 70179739) is 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

What is the SMILES notation for 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The canonical SMILES for 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1Nc2ccc(Cl)cc2C2(CCN(CCCCCN3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)CC2)O1.

What is the InChIKey of 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The InChIKey is PEXRLEXEVUUEIE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28ClF2N3O4/c27-18-5-7-22-19(15-18)26(36-24(33)30-22)8-12-31(13-9-26)10-2-1-3-11-32-23(16-35-25(32)34)17-4-6-20(28)21(29)14-17/h4-7,14-15,23H,1-3,8-13,16H2,(H,30,33)/t23-/m1/s1.

What are the key properties of 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 519.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1'-[5-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pentyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 70179739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).