7-bromo-2-[(4-methoxyphenyl)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

C34H26BrF3N2O6S — CID 172833410

IUPAC7-bromo-2-[(4-methoxyphenyl)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
SMILESCOc1ccc(CN2CC(C(=O)O)n3c(c(-c4cccc(C(F)(F)F)c4)c(Cc4cccc5ccccc45)c(Br)c3=O)S2(=O)=O)cc1
InChIInChI=1S/C34H26BrF3N2O6S/c1-46-25-14-12-20(13-15-25)18-39-19-28(33(42)43)40-31(41)30(35)27(17-22-8-4-7-21-6-2-3-11-26(21)22)29(32(40)47(39,44)45)23-9-5-10-24(16-23)34(36,37)38/h2-16,28H,17-19H2,1H3,(H,42,43)
InChIKeyVUYHJVLZNZJZGO-UHFFFAOYSA-N
MW727.56 g/mol
LogP6.88
Rot. Bonds7

About 7-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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 172833410) has the molecular formula C34H26BrF3N2O6S and a molecular weight of 727.56 g/mol. Its IUPAC name is 7-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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 CID172833410
Molecular FormulaC34H26BrF3N2O6S
Molecular Weight727.56 g/mol
Exact Mass726.06
IUPAC Name7-bromo-2-[(4-methoxyphenyl)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
SMILESCOc1ccc(CN2CC(C(=O)O)n3c(c(-c4cccc(C(F)(F)F)c4)c(Cc4cccc5ccccc45)c(Br)c3=O)S2(=O)=O)cc1
InChIInChI=1S/C34H26BrF3N2O6S/c1-46-25-14-12-20(13-15-25)18-39-19-28(33(42)43)40-31(41)30(35)27(17-22-8-4-7-21-6-2-3-11-26(21)22)29(32(40)47(39,44)45)23-9-5-10-24(16-23)34(36,37)38/h2-16,28H,17-19H2,1H3,(H,42,43)
InChIKeyVUYHJVLZNZJZGO-UHFFFAOYSA-N
XLogP6.88
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.56
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-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 166171393
2-butyl-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 166171574
2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436
methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 170263761
methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171711
methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 44556457
6-chloro-1-[(2-cyanophenyl)methyl]-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171385
7-(benzylamino)-2-butyl-3-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 172743565
7-(2-methylpropanoylamino)-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171332
7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171397
methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 166171652
1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171581

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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 172833410) is 7-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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 COc1ccc(CN2CC(C(=O)O)n3c(c(-c4cccc(C(F)(F)F)c4)c(Cc4cccc5ccccc45)c(Br)c3=O)S2(=O)=O)cc1.
What is the InChIKey of 7-bromo-2-[(4-methoxyphenyl)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 VUYHJVLZNZJZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrF3N2O6S/c1-46-25-14-12-20(13-15-25)18-39-19-28(33(42)43)40-31(41)30(35)27(17-22-8-4-7-21-6-2-3-11-26(21)22)29(32(40)47(39,44)45)23-9-5-10-24(16-23)34(36,37)38/h2-16,28H,17-19H2,1H3,(H,42,43).
What are the key properties of 7-bromo-2-[(4-methoxyphenyl)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-bromo-2-[(4-methoxyphenyl)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 727.56 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-methoxyphenyl)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 172833410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).