1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one

C15H19NO3 — CID 123954655

IUPAC1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CCC(C)Oc1ccc2c(c1)C(OC)NC(=O)C2
InChIInChI=1S/C15H19NO3/c1-4-5-10(2)19-12-7-6-11-8-14(17)16-15(18-3)13(11)9-12/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyKFZCTQUNTRLFRT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.35
Rot. Bonds5

About 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one

1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 123954655) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID123954655
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CCC(C)Oc1ccc2c(c1)C(OC)NC(=O)C2
InChIInChI=1S/C15H19NO3/c1-4-5-10(2)19-12-7-6-11-8-14(17)16-15(18-3)13(11)9-12/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyKFZCTQUNTRLFRT-UHFFFAOYSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one (CID 123954655) is 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one is C=CCC(C)Oc1ccc2c(c1)C(OC)NC(=O)C2.
What is the InChIKey of 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is KFZCTQUNTRLFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-10(2)19-12-7-6-11-8-14(17)16-15(18-3)13(11)9-12/h4,6-7,9-10,15H,1,5,8H2,2-3H3,(H,16,17).
What are the key properties of 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-pent-4-en-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 123954655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).