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

C26H19F2N5O3 — CID 70645741

IUPAC3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C26H19F2N5O3/c27-26(28)36-18-5-8-22-14(11-18)2-1-9-33(22)24-23(15-3-6-19-17(10-15)13-29-32-19)30-20-7-4-16(25(34)35)12-21(20)31-24/h3-8,10-13,26H,1-2,9H2,(H,29,32)(H,34,35)
InChIKeyJPYDZGDIDRAZAK-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.56
Rot. Bonds5

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

3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645741) has the molecular formula C26H19F2N5O3 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
PubChem CID70645741
Molecular FormulaC26H19F2N5O3
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C26H19F2N5O3/c27-26(28)36-18-5-8-22-14(11-18)2-1-9-33(22)24-23(15-3-6-19-17(10-15)13-29-32-19)30-20-7-4-16(25(34)35)12-21(20)31-24/h3-8,10-13,26H,1-2,9H2,(H,29,32)(H,34,35)
InChIKeyJPYDZGDIDRAZAK-UHFFFAOYSA-N
XLogP5.56
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid (CID 70645741) is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[6-(difluoromethoxy)-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(N3CCCc4cc(OC(F)F)ccc43)nc2c1.
What is the InChIKey of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
The InChIKey is JPYDZGDIDRAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3/c27-26(28)36-18-5-8-22-14(11-18)2-1-9-33(22)24-23(15-3-6-19-17(10-15)13-29-32-19)30-20-7-4-16(25(34)35)12-21(20)31-24/h3-8,10-13,26H,1-2,9H2,(H,29,32)(H,34,35).
What are the key properties of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid?
3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 487.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).