1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C19H19NO — CID 166129997

IUPAC1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Cc3ccccc3)cc2C1
InChIInChI=1S/C19H19NO/c1-2-19(21)20-11-10-17-9-8-16(13-18(17)14-20)12-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2
InChIKeyKBPPLCROZSZZSF-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.35
Rot. Bonds3

About 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 166129997) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID166129997
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Cc3ccccc3)cc2C1
InChIInChI=1S/C19H19NO/c1-2-19(21)20-11-10-17-9-8-16(13-18(17)14-20)12-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2
InChIKeyKBPPLCROZSZZSF-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 166129997) is 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Cc3ccccc3)cc2C1.
What is the InChIKey of 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is KBPPLCROZSZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-2-19(21)20-11-10-17-9-8-16(13-18(17)14-20)12-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2.
What are the key properties of 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 277.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 166129997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).