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

C25H21ClFN3O2S — CID 53066475

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

N-[(4-chlorophenyl)methyl]-10-[(3-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 53066475) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-10-[(3-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: N-[(4-chlorophenyl)methyl]-10-[(3-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: 53066475
• Molecular Formula: C25H21ClFN3O2S
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.10
• IUPAC Name: N-[(4-chlorophenyl)methyl]-10-[(3-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: CC1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1Cc1cccc(F)c1
• InChI: InChI=1S/C25H21ClFN3O2S/c1-25(24(32)28-13-16-5-7-19(26)8-6-16)15-29-21(12-18-9-10-33-23(18)29)22(31)30(25)14-17-3-2-4-20(27)11-17/h2-12H,13-15H2,1H3,(H,28,32)
• InChIKey: YUYYISAVXRZZFN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-10-[(3-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 N-[(4-chlorophenyl)methyl]-10-[(3-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 53066475) is N-[(4-chlorophenyl)methyl]-10-[(3-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 N-[(4-chlorophenyl)methyl]-10-[(3-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 N-[(4-chlorophenyl)methyl]-10-[(3-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 CC1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1Cc1cccc(F)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-10-[(3-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 YUYYISAVXRZZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c1-25(24(32)28-13-16-5-7-19(26)8-6-16)15-29-21(12-18-9-10-33-23(18)29)22(31)30(25)14-17-3-2-4-20(27)11-17/h2-12H,13-15H2,1H3,(H,28,32).

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

N-[(4-chlorophenyl)methyl]-10-[(3-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 481.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-10-[(3-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 53066475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).