methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

C30H26BrF3N2O5S — CID 163559433

About methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (PubChem CID 163559433) has the molecular formula C30H26BrF3N2O5S and a molecular weight of 663.51 g/mol. Its IUPAC name is methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
• PubChem CID: 163559433
• Molecular Formula: C30H26BrF3N2O5S
• Molecular Weight: 663.51 g/mol
• Exact Mass: 662.07
• IUPAC Name: methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
• SMILES: CCCN1CC(C(=O)OC)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(Br)c2=O)S1(=O)=O
• InChI: InChI=1S/C30H26BrF3N2O5S/c1-3-14-35-17-24(29(38)41-2)36-27(37)26(31)23(16-19-10-6-9-18-8-4-5-13-22(18)19)25(28(36)42(35,39)40)20-11-7-12-21(15-20)30(32,33)34/h4-13,15,24H,3,14,16-17H2,1-2H3
• InChIKey: FPYLSHPVTRVXCY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 85.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The IUPAC name of methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (CID 163559433) is methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

What is the SMILES notation for methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The canonical SMILES for methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is CCCN1CC(C(=O)OC)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(Br)c2=O)S1(=O)=O.

What is the InChIKey of methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The InChIKey is FPYLSHPVTRVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrF3N2O5S/c1-3-14-35-17-24(29(38)41-2)36-27(37)26(31)23(16-19-10-6-9-18-8-4-5-13-22(18)19)25(28(36)42(35,39)40)20-11-7-12-21(15-20)30(32,33)34/h4-13,15,24H,3,14,16-17H2,1-2H3.

What are the key properties of methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate has a molecular weight of 663.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-bromo-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is sourced from PubChem (CID 163559433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).