8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

C21H17F2N5O — CID 162366965

IUPAC8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIInChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2
InChIKeyATKHYZXUMVNCIO-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.47
Rot. Bonds3

About 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 162366965) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID162366965
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIInChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2
InChIKeyATKHYZXUMVNCIO-UHFFFAOYSA-N
XLogP4.47
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 162366965) is 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1.
What is the InChIKey of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is ATKHYZXUMVNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2.
What are the key properties of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 393.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 162366965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).