5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide

C27H27F2N9O3 — CID 25254406

About 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide

5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide (PubChem CID 25254406) has the molecular formula C27H27F2N9O3 and a molecular weight of 563.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide
• PubChem CID: 25254406
• Molecular Formula: C27H27F2N9O3
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.22
• IUPAC Name: 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide
• SMILES: Cc1cc(NC(=O)N2CCN(c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CCN2)c2ccccc2n1
• InChI: InChI=1S/C27H27F2N9O3/c1-17-12-24(20-4-2-3-5-23(20)32-17)33-26(39)38-11-10-35(8-7-31-38)25-21(28)13-18(14-22(25)29)37-16-19(41-27(37)40)15-36-9-6-30-34-36/h2-6,9,12-14,19,31H,7-8,10-11,15-16H2,1H3,(H,32,33,39)/t19-/m0/s1
• InChIKey: IZLQPGKFSKITFJ-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide (CID 25254406) is 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide is Cc1cc(NC(=O)N2CCN(c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CCN2)c2ccccc2n1.

What is the InChIKey of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide?

The InChIKey is IZLQPGKFSKITFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27F2N9O3/c1-17-12-24(20-4-2-3-5-23(20)32-17)33-26(39)38-11-10-35(8-7-31-38)25-21(28)13-18(14-22(25)29)37-16-19(41-27(37)40)15-36-9-6-30-34-36/h2-6,9,12-14,19,31H,7-8,10-11,15-16H2,1H3,(H,32,33,39)/t19-/m0/s1.

What are the key properties of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide?

5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide has a molecular weight of 563.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide is sourced from PubChem (CID 25254406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).