3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one

C15H22NO2P — CID 141023989

IUPAC3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCP(=O)(CC)CCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C15H22NO2P/c1-3-19(18,4-2)10-9-13-11-12-7-5-6-8-14(12)15(17)16-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyYMMQOZGTMQVGMR-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.13
Rot. Bonds5

About 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one

3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 141023989) has the molecular formula C15H22NO2P and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID141023989
Molecular FormulaC15H22NO2P
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCP(=O)(CC)CCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C15H22NO2P/c1-3-19(18,4-2)10-9-13-11-12-7-5-6-8-14(12)15(17)16-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyYMMQOZGTMQVGMR-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 141023989) is 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one is CCP(=O)(CC)CCC1Cc2ccccc2C(=O)N1.
What is the InChIKey of 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YMMQOZGTMQVGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2P/c1-3-19(18,4-2)10-9-13-11-12-7-5-6-8-14(12)15(17)16-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 279.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-diethylphosphorylethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 141023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).