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

C33H32F3N3O4S — CID 166171332

About 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

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 (PubChem CID 166171332) has the molecular formula C33H32F3N3O4S and a molecular weight of 623.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166171332
• Molecular Formula: C33H32F3N3O4S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.21
• IUPAC Name: 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
• SMILES: CCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NC(=O)C(C)C)c2=O)S1
• InChI: InChI=1S/C33H32F3N3O4S/c1-4-15-38-18-26(32(42)43)39-30(41)28(37-29(40)19(2)3)25(17-21-11-7-10-20-9-5-6-14-24(20)21)27(31(39)44-38)22-12-8-13-23(16-22)33(34,35)36/h5-14,16,19,26H,4,15,17-18H2,1-3H3,(H,37,40)(H,42,43)
• InChIKey: PLXZNMUSRKOFPC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NC(=O)C(C)C)c2=O)S1.

What is the InChIKey of 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?

The InChIKey is PLXZNMUSRKOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4S/c1-4-15-38-18-26(32(42)43)39-30(41)28(37-29(40)19(2)3)25(17-21-11-7-10-20-9-5-6-14-24(20)21)27(31(39)44-38)22-12-8-13-23(16-22)33(34,35)36/h5-14,16,19,26H,4,15,17-18H2,1-3H3,(H,37,40)(H,42,43).

What are the key properties of 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?

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 has a molecular weight of 623.70 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166171332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).