N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H26F2N4O3 — CID 5193982

About N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 5193982) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 5193982
• Molecular Formula: C23H26F2N4O3
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)C(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: MGDJTRLJKJFOTF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 5193982) is N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)C(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is MGDJTRLJKJFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32).

What are the key properties of N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 5193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).