6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline

C26H21N3O — CID 68998922

IUPAC6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ccc4ncncc4c3)ccc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C26H21N3O/c1-29-14-22-11-17(18-3-6-25-21(10-18)13-27-16-28-25)2-5-23(22)24(15-29)19-4-7-26-20(12-19)8-9-30-26/h2-13,16,24H,14-15H2,1H3
InChIKeyQIIKMNNSRIDQLP-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.62
Rot. Bonds2

About 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline

6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (PubChem CID 68998922) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.

Molecular Properties

Compound Name6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
PubChem CID68998922
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ccc4ncncc4c3)ccc2C(c2ccc3occc3c2)C1
InChIInChI=1S/C26H21N3O/c1-29-14-22-11-17(18-3-6-25-21(10-18)13-27-16-28-25)2-5-23(22)24(15-29)19-4-7-26-20(12-19)8-9-30-26/h2-13,16,24H,14-15H2,1H3
InChIKeyQIIKMNNSRIDQLP-UHFFFAOYSA-N
XLogP5.62
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The IUPAC name of 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (CID 68998922) is 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.
What is the SMILES notation for 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The canonical SMILES for 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is CN1Cc2cc(-c3ccc4ncncc4c3)ccc2C(c2ccc3occc3c2)C1.
What is the InChIKey of 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The InChIKey is QIIKMNNSRIDQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-29-14-22-11-17(18-3-6-25-21(10-18)13-27-16-28-25)2-5-23(22)24(15-29)19-4-7-26-20(12-19)8-9-30-26/h2-13,16,24H,14-15H2,1H3.
What are the key properties of 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline has a molecular weight of 391.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is sourced from PubChem (CID 68998922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).