1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline

C21H17F2N5 — CID 164624727

IUPAC1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)c1cncc(-c2ccc3ncc4nnc(C5[C@H]6CCC[C@@H]56)n4c3c2)c1
InChIInChI=1S/C21H17F2N5/c22-20(23)13-6-12(8-24-9-13)11-4-5-16-17(7-11)28-18(10-25-16)26-27-21(28)19-14-2-1-3-15(14)19/h4-10,14-15,19-20H,1-3H2/t14-,15+,19?
InChIKeyMQXVMMLHAWPDPI-RTHVDDQRSA-N
MW377.40 g/mol
LogP4.79
Rot. Bonds3

About 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline

1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 164624727) has the molecular formula C21H17F2N5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID164624727
Molecular FormulaC21H17F2N5
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)c1cncc(-c2ccc3ncc4nnc(C5[C@H]6CCC[C@@H]56)n4c3c2)c1
InChIInChI=1S/C21H17F2N5/c22-20(23)13-6-12(8-24-9-13)11-4-5-16-17(7-11)28-18(10-25-16)26-27-21(28)19-14-2-1-3-15(14)19/h4-10,14-15,19-20H,1-3H2/t14-,15+,19?
InChIKeyMQXVMMLHAWPDPI-RTHVDDQRSA-N
XLogP4.79
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 164624727) is 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)c1cncc(-c2ccc3ncc4nnc(C5[C@H]6CCC[C@@H]56)n4c3c2)c1.
What is the InChIKey of 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is MQXVMMLHAWPDPI-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H17F2N5/c22-20(23)13-6-12(8-24-9-13)11-4-5-16-17(7-11)28-18(10-25-16)26-27-21(28)19-14-2-1-3-15(14)19/h4-10,14-15,19-20H,1-3H2/t14-,15+,19?.
What are the key properties of 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 377.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-8-[5-(difluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 164624727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).