N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide

C25H27F3N6O6 — CID 148575623

About N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide

N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 148575623) has the molecular formula C25H27F3N6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide
• PubChem CID: 148575623
• Molecular Formula: C25H27F3N6O6
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide
• SMILES: CC12C=CC=CC1OC(NC(=O)N1CCN(c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CCO1)=N2
• InChI: InChI=1S/C25H27F3N6O6/c1-25-7-3-2-4-19(25)40-22(31-25)30-23(36)34-9-8-32(10-11-38-34)18-6-5-15(12-17(18)26)33-14-16(39-24(33)37)13-29-21(35)20(27)28/h2-7,12,16,19-20H,8-11,13-14H2,1H3,(H,29,35)(H,30,31,36)/t16-,19?,25?/m0/s1
• InChIKey: MXSSTZVRSJKYDG-OLYGJCCJSA-N
• XLogP: 1.93
• TPSA: 125.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
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 N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide?

The IUPAC name of N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide (CID 148575623) is N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide.

What is the SMILES notation for N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide?

The canonical SMILES for N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide is CC12C=CC=CC1OC(NC(=O)N1CCN(c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CCO1)=N2.

What is the InChIKey of N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide?

The InChIKey is MXSSTZVRSJKYDG-OLYGJCCJSA-N. The full InChI is InChI=1S/C25H27F3N6O6/c1-25-7-3-2-4-19(25)40-22(31-25)30-23(36)34-9-8-32(10-11-38-34)18-6-5-15(12-17(18)26)33-14-16(39-24(33)37)13-29-21(35)20(27)28/h2-7,12,16,19-20H,8-11,13-14H2,1H3,(H,29,35)(H,30,31,36)/t16-,19?,25?/m0/s1.

What are the key properties of N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide?

N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 564.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3a-methyl-7aH-1,3-benzoxazol-2-yl)-5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 148575623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).