3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid

C25H18FN5O2 — CID 70645768

IUPAC3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4c(F)cccc43)nc2c1
InChIInChI=1S/C25H18FN5O2/c26-18-4-1-5-22-17(18)3-2-10-31(22)24-23(14-6-8-19-16(11-14)13-27-30-19)28-20-9-7-15(25(32)33)12-21(20)29-24/h1,4-9,11-13H,2-3,10H2,(H,27,30)(H,32,33)
InChIKeyXHJRBMQJVYDRCV-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.09
Rot. Bonds3

About 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid

3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645768) has the molecular formula C25H18FN5O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
PubChem CID70645768
Molecular FormulaC25H18FN5O2
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC Name3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4c(F)cccc43)nc2c1
InChIInChI=1S/C25H18FN5O2/c26-18-4-1-5-22-17(18)3-2-10-31(22)24-23(14-6-8-19-16(11-14)13-27-30-19)28-20-9-7-15(25(32)33)12-21(20)29-24/h1,4-9,11-13H,2-3,10H2,(H,27,30)(H,32,33)
InChIKeyXHJRBMQJVYDRCV-UHFFFAOYSA-N
XLogP5.09
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (CID 70645768) is 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4c(F)cccc43)nc2c1.
What is the InChIKey of 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The InChIKey is XHJRBMQJVYDRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2/c26-18-4-1-5-22-17(18)3-2-10-31(22)24-23(14-6-8-19-16(11-14)13-27-30-19)28-20-9-7-15(25(32)33)12-21(20)29-24/h1,4-9,11-13H,2-3,10H2,(H,27,30)(H,32,33).
What are the key properties of 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).