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

C30H28F3N3O5S — CID 163427976

IUPAC7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCN(C)Cc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O
InChIInChI=1S/C30H28F3N3O5S/c1-34(2)16-24-23(15-19-10-6-9-18-8-4-5-13-22(18)19)26(20-11-7-12-21(14-20)30(31,32)33)28-36(27(24)37)25(29(38)39)17-35(3)42(28,40)41/h4-14,25H,15-17H2,1-3H3,(H,38,39)
InChIKeyAODLYAXQCIQRLE-UHFFFAOYSA-N
MW599.63 g/mol
LogP4.60
Rot. Bonds6

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

7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 163427976) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID163427976
Molecular FormulaC30H28F3N3O5S
Molecular Weight599.63 g/mol
Exact Mass599.17
IUPAC Name7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCN(C)Cc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O
InChIInChI=1S/C30H28F3N3O5S/c1-34(2)16-24-23(15-19-10-6-9-18-8-4-5-13-22(18)19)26(20-11-7-12-21(14-20)30(31,32)33)28-36(27(24)37)25(29(38)39)17-35(3)42(28,40)41/h4-14,25H,15-17H2,1-3H3,(H,38,39)
InChIKeyAODLYAXQCIQRLE-UHFFFAOYSA-N
XLogP4.60
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 163427976) is 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CN(C)Cc1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O.
What is the InChIKey of 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is AODLYAXQCIQRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-34(2)16-24-23(15-19-10-6-9-18-8-4-5-13-22(18)19)26(20-11-7-12-21(14-20)30(31,32)33)28-36(27(24)37)25(29(38)39)17-35(3)42(28,40)41/h4-14,25H,15-17H2,1-3H3,(H,38,39).
What are the key properties of 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 599.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 163427976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).