4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline

C22H18FN3O — CID 68997783

IUPAC4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3ccncn3)c2F)C(c2ccc3ccoc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-11-18(15-3-2-14-7-9-27-21(14)10-15)16-4-5-17(22(23)19(16)12-26)20-6-8-24-13-25-20/h2-10,13,18H,11-12H2,1H3
InChIKeySAXVBVWRZRJQGU-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.61
Rot. Bonds2

About 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68997783) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68997783
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3ccncn3)c2F)C(c2ccc3ccoc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-11-18(15-3-2-14-7-9-27-21(14)10-15)16-4-5-17(22(23)19(16)12-26)20-6-8-24-13-25-20/h2-10,13,18H,11-12H2,1H3
InChIKeySAXVBVWRZRJQGU-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-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (CID 68997783) is 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(ccc(-c3ccncn3)c2F)C(c2ccc3ccoc3c2)C1.
What is the InChIKey of 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SAXVBVWRZRJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-26-11-18(15-3-2-14-7-9-27-21(14)10-15)16-4-5-17(22(23)19(16)12-26)20-6-8-24-13-25-20/h2-10,13,18H,11-12H2,1H3.
What are the key properties of 4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-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-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68997783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).