1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline

C23H17F2N5O — CID 127038508

IUPAC1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
SMILESCOc1cc(-c2ccnc(F)c2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIInChI=1S/C23H17F2N5O/c1-12-22-13(2)29-23(15-5-7-27-20(25)11-15)30(22)17-8-16(9-18(31-3)21(17)28-12)14-4-6-26-19(24)10-14/h4-11H,1-3H3
InChIKeySMBDWRLHTIVDJR-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.91
Rot. Bonds3

About 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline

1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline (PubChem CID 127038508) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline.

Molecular Properties

Compound Name1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
PubChem CID127038508
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
SMILESCOc1cc(-c2ccnc(F)c2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIInChI=1S/C23H17F2N5O/c1-12-22-13(2)29-23(15-5-7-27-20(25)11-15)30(22)17-8-16(9-18(31-3)21(17)28-12)14-4-6-26-19(24)10-14/h4-11H,1-3H3
InChIKeySMBDWRLHTIVDJR-UHFFFAOYSA-N
XLogP4.91
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline?
The IUPAC name of 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline (CID 127038508) is 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline.
What is the SMILES notation for 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline?
The canonical SMILES for 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline is COc1cc(-c2ccnc(F)c2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12.
What is the InChIKey of 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline?
The InChIKey is SMBDWRLHTIVDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O/c1-12-22-13(2)29-23(15-5-7-27-20(25)11-15)30(22)17-8-16(9-18(31-3)21(17)28-12)14-4-6-26-19(24)10-14/h4-11H,1-3H3.
What are the key properties of 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline?
1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline has a molecular weight of 417.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-fluoro-4-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline is sourced from PubChem (CID 127038508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).