N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide

C25H25F2N5O6 — CID 146998971

About N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide

N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 146998971) has the molecular formula C25H25F2N5O6 and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
• PubChem CID: 146998971
• Molecular Formula: C25H25F2N5O6
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
• SMILES: CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4nc5ccccc5o4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H25F2N5O6/c1-15(33)6-7-17-14-31(25(35)37-17)16-12-18(26)22(19(27)13-16)30-8-9-32(36-11-10-30)24(34)29-23-28-20-4-2-3-5-21(20)38-23/h2-5,12-13,17H,6-11,14H2,1H3,(H,28,29,34)/t17-/m0/s1
• InChIKey: ARQZDYBHPLJVSD-KRWDZBQOSA-N
• XLogP: 4.09
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide?

The IUPAC name of N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide (CID 146998971) is N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide.

What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide?

The canonical SMILES for N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide is CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4nc5ccccc5o4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide?

The InChIKey is ARQZDYBHPLJVSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F2N5O6/c1-15(33)6-7-17-14-31(25(35)37-17)16-12-18(26)22(19(27)13-16)30-8-9-32(36-11-10-30)24(34)29-23-28-20-4-2-3-5-21(20)38-23/h2-5,12-13,17H,6-11,14H2,1H3,(H,28,29,34)/t17-/m0/s1.

What are the key properties of N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide?

N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 146998971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).