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

C22H18FN3O — CID 68998563

IUPAC4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cncnc3)c2F)C(c2ccc3occc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-11-19(14-2-5-21-15(8-14)6-7-27-21)18-4-3-17(22(23)20(18)12-26)16-9-24-13-25-10-16/h2-10,13,19H,11-12H2,1H3
InChIKeyOHPOGHXBYZBNIU-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.61
Rot. Bonds2

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

4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68998563) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68998563
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(ccc(-c3cncnc3)c2F)C(c2ccc3occc3c2)C1
InChIInChI=1S/C22H18FN3O/c1-26-11-19(14-2-5-21-15(8-14)6-7-27-21)18-4-3-17(22(23)20(18)12-26)16-9-24-13-25-10-16/h2-10,13,19H,11-12H2,1H3
InChIKeyOHPOGHXBYZBNIU-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

Analyze 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-(1-benzofuran-5-yl)-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 142757860
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997783
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 69000201
4-(1-benzothiophen-5-yl)-2,8-dimethyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 69001253
4-(1-benzofuran-5-yl)-2,8-dimethyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68996632
4-(1-benzofuran-5-yl)-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68995649
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyridazin-4-yl-3,4-dihydro-1H-isoquinoline
CID 69001523
6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazine-3-carbonitrile
CID 68996936
(4S)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-furo[2,3-h]isoquinoline
CID 11493122
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
4-(1-benzofuran-6-yl)-2-methyl-7-(6-methylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 68995735
8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 91551286

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline (CID 68998563) is 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(ccc(-c3cncnc3)c2F)C(c2ccc3occc3c2)C1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OHPOGHXBYZBNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-26-11-19(14-2-5-21-15(8-14)6-7-27-21)18-4-3-17(22(23)20(18)12-26)16-9-24-13-25-10-16/h2-10,13,19H,11-12H2,1H3.
What are the key properties of 4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-5-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)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68998563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).