1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C24H22F3N3O5 — CID 131709460

IUPAC1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)CCC(=O)N4C)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O5/c1-13-15(4-3-5-18(13)24(25,26)27)11-30-21(32)17(22(33)34)12-29(23(30)35)16-7-8-19-14(10-16)6-9-20(31)28(19)2/h3-5,7-8,10,17H,6,9,11-12H2,1-2H3,(H,33,34)
InChIKeyGWCBEWWNGXCUBY-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.59
Rot. Bonds4

About 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709460) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID131709460
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)CCC(=O)N4C)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O5/c1-13-15(4-3-5-18(13)24(25,26)27)11-30-21(32)17(22(33)34)12-29(23(30)35)16-7-8-19-14(10-16)6-9-20(31)28(19)2/h3-5,7-8,10,17H,6,9,11-12H2,1-2H3,(H,33,34)
InChIKeyGWCBEWWNGXCUBY-UHFFFAOYSA-N
XLogP3.59
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709460) is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)CCC(=O)N4C)C2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is GWCBEWWNGXCUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-13-15(4-3-5-18(13)24(25,26)27)11-30-21(32)17(22(33)34)12-29(23(30)35)16-7-8-19-14(10-16)6-9-20(31)28(19)2/h3-5,7-8,10,17H,6,9,11-12H2,1-2H3,(H,33,34).
What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 489.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).