4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

C22H18FN3O — CID 68994450

IUPAC4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cccnn3)c(F)cc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-12-16-10-18(21-3-2-7-24-25-21)20(23)11-17(16)19(13-26)14-4-5-22-15(9-14)6-8-27-22/h2-11,19H,12-13H2,1H3
InChIKeyFSSQALTXFWBAIB-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.61
Rot. Bonds2

About 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68994450) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68994450
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cccnn3)c(F)cc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-12-16-10-18(21-3-2-7-24-25-21)20(23)11-17(16)19(13-26)14-4-5-22-15(9-14)6-8-27-22/h2-11,19H,12-13H2,1H3
InChIKeyFSSQALTXFWBAIB-UHFFFAOYSA-N
XLogP4.61
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (CID 68994450) is 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3cccnn3)c(F)cc2C(c2ccc3occc3c2)C1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FSSQALTXFWBAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-26-12-16-10-18(21-3-2-7-24-25-21)20(23)11-17(16)19(13-26)14-4-5-22-15(9-14)6-8-27-22/h2-11,19H,12-13H2,1H3.
What are the key properties of 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 359.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-6-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68994450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).