3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C25H18F3N3O3 — CID 70645706

IUPAC3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C25H18F3N3O3/c26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31/h3-10,12-13,25H,1-2,11H2,(H,32,33)
InChIKeyISKFPYZSNRZBTP-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.82
Rot. Bonds5

About 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 70645706) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID70645706
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C25H18F3N3O3/c26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31/h3-10,12-13,25H,1-2,11H2,(H,32,33)
InChIKeyISKFPYZSNRZBTP-UHFFFAOYSA-N
XLogP5.82
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 70645706) is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1.
What is the InChIKey of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is ISKFPYZSNRZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31/h3-10,12-13,25H,1-2,11H2,(H,32,33).
What are the key properties of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 465.43 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).