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

C25H17F4N3O3 — CID 70645705

IUPAC2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C25H17F4N3O3/c26-17-6-3-14(4-7-17)22-23(31-20-13-16(24(33)34)5-9-19(20)30-22)32-11-1-2-15-12-18(8-10-21(15)32)35-25(27,28)29/h3-10,12-13H,1-2,11H2,(H,33,34)
InChIKeyHFQWSHZBIDQUQS-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.12
Rot. Bonds4

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

2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70645705) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70645705
Molecular FormulaC25H17F4N3O3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C25H17F4N3O3/c26-17-6-3-14(4-7-17)22-23(31-20-13-16(24(33)34)5-9-19(20)30-22)32-11-1-2-15-12-18(8-10-21(15)32)35-25(27,28)29/h3-10,12-13H,1-2,11H2,(H,33,34)
InChIKeyHFQWSHZBIDQUQS-UHFFFAOYSA-N
XLogP6.12
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (CID 70645705) is 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is HFQWSHZBIDQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c26-17-6-3-14(4-7-17)22-23(31-20-13-16(24(33)34)5-9-19(20)30-22)32-11-1-2-15-12-18(8-10-21(15)32)35-25(27,28)29/h3-10,12-13H,1-2,11H2,(H,33,34).
What are the key properties of 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 483.42 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).