10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C25H21BrFN3O2S — CID 53066427

About 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53066427) has the molecular formula C25H21BrFN3O2S and a molecular weight of 526.43 g/mol. Its IUPAC name is 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 53066427
• Molecular Formula: C25H21BrFN3O2S
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.05
• IUPAC Name: 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: Cc1cc(N2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCc2ccc(F)cc2)ccc1Br
• InChI: InChI=1S/C25H21BrFN3O2S/c1-15-11-19(7-8-20(15)26)30-22(31)21-12-17-9-10-33-23(17)29(21)14-25(30,2)24(32)28-13-16-3-5-18(27)6-4-16/h3-12H,13-14H2,1-2H3,(H,28,32)
• InChIKey: BIIXJDKFBOUONV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53066427) is 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is Cc1cc(N2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCc2ccc(F)cc2)ccc1Br.

What is the InChIKey of 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is BIIXJDKFBOUONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O2S/c1-15-11-19(7-8-20(15)26)30-22(31)21-12-17-9-10-33-23(17)29(21)14-25(30,2)24(32)28-13-16-3-5-18(27)6-4-16/h3-12H,13-14H2,1-2H3,(H,28,32).

What are the key properties of 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-bromo-3-methylphenyl)-N-[(4-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 53066427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).