dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate

C33H27F3N2O6S — CID 142732612

About dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate

dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate (PubChem CID 142732612) has the molecular formula C33H27F3N2O6S and a molecular weight of 636.65 g/mol. Its IUPAC name is dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate
• PubChem CID: 142732612
• Molecular Formula: C33H27F3N2O6S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.15
• IUPAC Name: dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccc(C(F)(F)F)cc2)N2C(c3ccccc3)=CC=CC12
• InChI: InChI=1S/C33H27F3N2O6S/c1-21-12-18-25(19-13-21)45(41,42)37-20-28(23-14-16-24(17-15-23)33(34,35)36)38-26(22-8-5-4-6-9-22)10-7-11-27(38)29(31(39)43-2)30(37)32(40)44-3/h4-20,27H,1-3H3
• InChIKey: BVZISFMTICAAIW-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate?

The IUPAC name of dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate (CID 142732612) is dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate?

The canonical SMILES for dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccc(C(F)(F)F)cc2)N2C(c3ccccc3)=CC=CC12.

What is the InChIKey of dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate?

The InChIKey is BVZISFMTICAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O6S/c1-21-12-18-25(19-13-21)45(41,42)37-20-28(23-14-16-24(17-15-23)33(34,35)36)38-26(22-8-5-4-6-9-22)10-7-11-27(38)29(31(39)43-2)30(37)32(40)44-3/h4-20,27H,1-3H3.

What are the key properties of dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate?

dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate has a molecular weight of 636.65 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-(4-methylphenyl)sulfonyl-7-phenyl-5-[4-(trifluoromethyl)phenyl]-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate is sourced from PubChem (CID 142732612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).