4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

C23H20FN3O — CID 68996728

IUPAC4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3occc3c2)C1
InChIInChI=1S/C23H20FN3O/c1-2-27-13-19(15-5-8-22-16(12-15)9-11-28-22)17-6-7-18(23(24)20(17)14-27)21-4-3-10-25-26-21/h3-12,19H,2,13-14H2,1H3
InChIKeyNNVTVHWQKHDEEU-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.00
Rot. Bonds3

About 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68996728) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68996728
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3occc3c2)C1
InChIInChI=1S/C23H20FN3O/c1-2-27-13-19(15-5-8-22-16(12-15)9-11-28-22)17-6-7-18(23(24)20(17)14-27)21-4-3-10-25-26-21/h3-12,19H,2,13-14H2,1H3
InChIKeyNNVTVHWQKHDEEU-UHFFFAOYSA-N
XLogP5.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 55.00
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)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (CID 68996728) is 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is CCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2ccc3occc3c2)C1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NNVTVHWQKHDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c1-2-27-13-19(15-5-8-22-16(12-15)9-11-28-22)17-6-7-18(23(24)20(17)14-27)21-4-3-10-25-26-21/h3-12,19H,2,13-14H2,1H3.
What are the key properties of 4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-5-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 373.43 g/mol, XLogP of 5.00, 3 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)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68996728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).