N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C24H26ClF2N5O5 — CID 57336780

About N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 57336780) has the molecular formula C24H26ClF2N5O5 and a molecular weight of 537.95 g/mol. Its IUPAC name is N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

• Compound Name: N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
• PubChem CID: 57336780
• Molecular Formula: C24H26ClF2N5O5
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.16
• IUPAC Name: N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
• SMILES: CN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c1=O
• InChI: InChI=1S/C24H26ClF2N5O5/c1-30(2)20(36)21(37)31(3)24-8-6-23(27,7-9-24)12-32-19(35)17(33)16(29-22(24)32)18(34)28-11-13-4-5-15(26)14(25)10-13/h4-5,10,33H,6-9,11-12H2,1-3H3,(H,28,34)
• InChIKey: VUDBMFWWCYIAMW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?

The IUPAC name of N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 57336780) is N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

What is the SMILES notation for N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?

The canonical SMILES for N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c1=O.

What is the InChIKey of N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?

The InChIKey is VUDBMFWWCYIAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O5/c1-30(2)20(36)21(37)31(3)24-8-6-23(27,7-9-24)12-32-19(35)17(33)16(29-22(24)32)18(34)28-11-13-4-5-15(26)14(25)10-13/h4-5,10,33H,6-9,11-12H2,1-3H3,(H,28,34).

What are the key properties of N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?

N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 537.95 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 57336780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).