4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one

C18H19NO2 — CID 101362971

IUPAC4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one
SMILESCC(=O)c1c2c(c(C(C)C)[nH]c1=O)-c1ccccc1CC2
InChIInChI=1S/C18H19NO2/c1-10(2)17-16-13-7-5-4-6-12(13)8-9-14(16)15(11(3)20)18(21)19-17/h4-7,10H,8-9H2,1-3H3,(H,19,21)
InChIKeyNGMLTPQPHLVGBX-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.47
Rot. Bonds2

About 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one

4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one (PubChem CID 101362971) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one.

Molecular Properties

Compound Name4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one
PubChem CID101362971
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one
SMILESCC(=O)c1c2c(c(C(C)C)[nH]c1=O)-c1ccccc1CC2
InChIInChI=1S/C18H19NO2/c1-10(2)17-16-13-7-5-4-6-12(13)8-9-14(16)15(11(3)20)18(21)19-17/h4-7,10H,8-9H2,1-3H3,(H,19,21)
InChIKeyNGMLTPQPHLVGBX-UHFFFAOYSA-N
XLogP3.47
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one?
The IUPAC name of 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one (CID 101362971) is 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one.
What is the SMILES notation for 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one?
The canonical SMILES for 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one is CC(=O)c1c2c(c(C(C)C)[nH]c1=O)-c1ccccc1CC2.
What is the InChIKey of 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one?
The InChIKey is NGMLTPQPHLVGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-10(2)17-16-13-7-5-4-6-12(13)8-9-14(16)15(11(3)20)18(21)19-17/h4-7,10H,8-9H2,1-3H3,(H,19,21).
What are the key properties of 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one?
4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one has a molecular weight of 281.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-propan-2-yl-5,6-dihydro-2H-benzo[h]isoquinolin-3-one is sourced from PubChem (CID 101362971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).