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

C32H27FN2O6S — CID 142732635

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

dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate (PubChem CID 142732635) has the molecular formula C32H27FN2O6S and a molecular weight of 586.64 g/mol. Its IUPAC name is dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate
• PubChem CID: 142732635
• Molecular Formula: C32H27FN2O6S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.16
• IUPAC Name: dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-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(c2ccccc2)N2C(c3ccc(F)cc3)=CC=CC12
• InChI: InChI=1S/C32H27FN2O6S/c1-21-12-18-25(19-13-21)42(38,39)34-20-28(22-8-5-4-6-9-22)35-26(23-14-16-24(33)17-15-23)10-7-11-27(35)29(31(36)40-2)30(34)32(37)41-3/h4-20,27H,1-3H3
• InChIKey: GZIKCJHNUDVLTN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate (CID 142732635) is dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate.

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

The canonical SMILES for dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-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(c2ccccc2)N2C(c3ccc(F)cc3)=CC=CC12.

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

The InChIKey is GZIKCJHNUDVLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O6S/c1-21-12-18-25(19-13-21)42(38,39)34-20-28(22-8-5-4-6-9-22)35-26(23-14-16-24(33)17-15-23)10-7-11-27(35)29(31(36)40-2)30(34)32(37)41-3/h4-20,27H,1-3H3.

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

dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate has a molecular weight of 586.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 7-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-10aH-pyrido[1,2-d][1,4]diazepine-1,2-dicarboxylate is sourced from PubChem (CID 142732635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).