2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C26H19F2N3O5 — CID 70645758

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H19F2N3O5/c1-34-17-6-8-20-14(11-17)3-2-10-31(20)24-23(15-5-9-21-22(13-15)36-26(27,28)35-21)29-18-7-4-16(25(32)33)12-19(18)30-24/h4-9,11-13H,2-3,10H2,1H3,(H,32,33)
InChIKeyPLIJKJNDPGMTAN-UHFFFAOYSA-N
MW491.45 g/mol
LogP5.41
Rot. Bonds4

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645758) has the molecular formula C26H19F2N3O5 and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645758
Molecular FormulaC26H19F2N3O5
Molecular Weight491.45 g/mol
Exact Mass491.13
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H19F2N3O5/c1-34-17-6-8-20-14(11-17)3-2-10-31(20)24-23(15-5-9-21-22(13-15)36-26(27,28)35-21)29-18-7-4-16(25(32)33)12-19(18)30-24/h4-9,11-13H,2-3,10H2,1H3,(H,32,33)
InChIKeyPLIJKJNDPGMTAN-UHFFFAOYSA-N
XLogP5.41
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645758) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is PLIJKJNDPGMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O5/c1-34-17-6-8-20-14(11-17)3-2-10-31(20)24-23(15-5-9-21-22(13-15)36-26(27,28)35-21)29-18-7-4-16(25(32)33)12-19(18)30-24/h4-9,11-13H,2-3,10H2,1H3,(H,32,33).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 491.45 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).