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

C23H27FN4O3S — CID 3469722

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

N-[1-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 3469722) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[1-(4-fluoroanilino)-4-methylsulfanyl-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-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 3469722
• Molecular Formula: C23H27FN4O3S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[1-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H27FN4O3S/c1-32-10-9-19(22(30)25-18-7-5-17(24)6-8-18)26-23(31)27-12-15-11-16(14-27)20-3-2-4-21(29)28(20)13-15/h2-8,15-16,19H,9-14H2,1H3,(H,25,30)(H,26,31)
• InChIKey: SBXGJTDRAXFXJP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoroanilino)-4-methylsulfanyl-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-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 3469722) is N-[1-(4-fluoroanilino)-4-methylsulfanyl-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-(4-fluoroanilino)-4-methylsulfanyl-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-(4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)cc1.

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

The InChIKey is SBXGJTDRAXFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-32-10-9-19(22(30)25-18-7-5-17(24)6-8-18)26-23(31)27-12-15-11-16(14-27)20-3-2-4-21(29)28(20)13-15/h2-8,15-16,19H,9-14H2,1H3,(H,25,30)(H,26,31).

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

N-[1-(4-fluoroanilino)-4-methylsulfanyl-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 458.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluoroanilino)-4-methylsulfanyl-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 3469722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).