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

C22H18FN3O — CID 68996483

IUPAC4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3ncccn3)c2F)C(c2cc3ccccc3o2)C1
InChIInChI=1S/C22H18FN3O/c1-26-12-17(20-11-14-5-2-3-6-19(14)27-20)15-7-8-16(21(23)18(15)13-26)22-24-9-4-10-25-22/h2-11,17H,12-13H2,1H3
InChIKeyOVSCWBAUDYOEND-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.61
Rot. Bonds2

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

4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68996483) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68996483
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3ncccn3)c2F)C(c2cc3ccccc3o2)C1
InChIInChI=1S/C22H18FN3O/c1-26-12-17(20-11-14-5-2-3-6-19(14)27-20)15-7-8-16(21(23)18(15)13-26)22-24-9-4-10-25-22/h2-11,17H,12-13H2,1H3
InChIKeyOVSCWBAUDYOEND-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-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (CID 68996483) is 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(ccc(-c3ncccn3)c2F)C(c2cc3ccccc3o2)C1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OVSCWBAUDYOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-26-12-17(20-11-14-5-2-3-6-19(14)27-20)15-7-8-16(21(23)18(15)13-26)22-24-9-4-10-25-22/h2-11,17H,12-13H2,1H3.
What are the key properties of 4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-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-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68996483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).