2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C17H19N3O — CID 135465153

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCCC2
InChIInChI=1S/C17H19N3O/c21-16-14-7-3-4-8-15(14)18-17(19-16)20-10-9-12-5-1-2-6-13(12)11-20/h1-2,5-6H,3-4,7-11H2,(H,18,19,21)
InChIKeyZYYHJCXGYKACBW-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.21
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135465153) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135465153
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCCC2
InChIInChI=1S/C17H19N3O/c21-16-14-7-3-4-8-15(14)18-17(19-16)20-10-9-12-5-1-2-6-13(12)11-20/h1-2,5-6H,3-4,7-11H2,(H,18,19,21)
InChIKeyZYYHJCXGYKACBW-UHFFFAOYSA-N
XLogP2.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135465153) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCCC2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ZYYHJCXGYKACBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-16-14-7-3-4-8-15(14)18-17(19-16)20-10-9-12-5-1-2-6-13(12)11-20/h1-2,5-6H,3-4,7-11H2,(H,18,19,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 281.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135465153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).