3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide

C18H18N2O2 — CID 7316237

IUPAC3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(CC(=O)C(N)=O)=N1
InChIInChI=1S/C18H18N2O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(21)17(19)22/h3-8H,9-10H2,1-2H3,(H2,19,22)
InChIKeyMPIFQIXNLNIJOK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.41
Rot. Bonds3

About 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide

3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide (PubChem CID 7316237) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide
PubChem CID7316237
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(CC(=O)C(N)=O)=N1
InChIInChI=1S/C18H18N2O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(21)17(19)22/h3-8H,9-10H2,1-2H3,(H2,19,22)
InChIKeyMPIFQIXNLNIJOK-UHFFFAOYSA-N
XLogP2.41
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide?
The IUPAC name of 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide (CID 7316237) is 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide.
What is the SMILES notation for 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide?
The canonical SMILES for 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide is CC1(C)Cc2c(ccc3ccccc23)C(CC(=O)C(N)=O)=N1.
What is the InChIKey of 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide?
The InChIKey is MPIFQIXNLNIJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(21)17(19)22/h3-8H,9-10H2,1-2H3,(H2,19,22).
What are the key properties of 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide?
3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide has a molecular weight of 294.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)-2-oxopropanamide is sourced from PubChem (CID 7316237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).