2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

C26H18F3N3O4 — CID 70645738

IUPAC2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)17-5-7-20-14(10-17)2-1-9-32(20)24-23(15-4-8-21-22(12-15)36-13-35-21)30-18-6-3-16(25(33)34)11-19(18)31-24/h3-8,10-12H,1-2,9,13H2,(H,33,34)
InChIKeyVNGVAHTTZDIRRU-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.83
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70645738) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70645738
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)17-5-7-20-14(10-17)2-1-9-32(20)24-23(15-4-8-21-22(12-15)36-13-35-21)30-18-6-3-16(25(33)34)11-19(18)31-24/h3-8,10-12H,1-2,9,13H2,(H,33,34)
InChIKeyVNGVAHTTZDIRRU-UHFFFAOYSA-N
XLogP5.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (CID 70645738) is 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is VNGVAHTTZDIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c27-26(28,29)17-5-7-20-14(10-17)2-1-9-32(20)24-23(15-4-8-21-22(12-15)36-13-35-21)30-18-6-3-16(25(33)34)11-19(18)31-24/h3-8,10-12H,1-2,9,13H2,(H,33,34).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 493.44 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).