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

C25H16ClF2N3O4 — CID 70645753

IUPAC3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C25H16ClF2N3O4/c26-16-5-7-19-13(10-16)2-1-9-31(19)23-22(14-4-8-20-21(12-14)35-25(27,28)34-20)29-17-6-3-15(24(32)33)11-18(17)30-23/h3-8,10-12H,1-2,9H2,(H,32,33)
InChIKeyUBJVLVAPTSEQQB-UHFFFAOYSA-N
MW495.87 g/mol
LogP6.05
Rot. Bonds3

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

3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645753) has the molecular formula C25H16ClF2N3O4 and a molecular weight of 495.87 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid
PubChem CID70645753
Molecular FormulaC25H16ClF2N3O4
Molecular Weight495.87 g/mol
Exact Mass495.08
IUPAC Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIInChI=1S/C25H16ClF2N3O4/c26-16-5-7-19-13(10-16)2-1-9-31(19)23-22(14-4-8-20-21(12-14)35-25(27,28)34-20)29-17-6-3-15(24(32)33)11-18(17)30-23/h3-8,10-12H,1-2,9H2,(H,32,33)
InChIKeyUBJVLVAPTSEQQB-UHFFFAOYSA-N
XLogP6.05
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid (CID 70645753) is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCc4cc(Cl)ccc43)nc2c1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?
The InChIKey is UBJVLVAPTSEQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N3O4/c26-16-5-7-19-13(10-16)2-1-9-31(19)23-22(14-4-8-20-21(12-14)35-25(27,28)34-20)29-17-6-3-15(24(32)33)11-18(17)30-23/h3-8,10-12H,1-2,9H2,(H,32,33).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?
3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 495.87 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).