8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine

C19H23FN2O — CID 144810708

IUPAC8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine
SMILESC=C/C=C(\C=C)n1c(CCC)cc2cccc(F)c2c1=O.CN
InChIInChI=1S/C18H18FNO.CH5N/c1-4-8-14(6-3)20-15(9-5-2)12-13-10-7-11-16(19)17(13)18(20)21;1-2/h4,6-8,10-12H,1,3,5,9H2,2H3;2H2,1H3/b14-8+;
InChIKeyGGCSZUDVIWYNJH-XHIXCECLSA-N
MW314.40 g/mol
LogP3.88
Rot. Bonds5

About 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine

8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine (PubChem CID 144810708) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine.

Molecular Properties

Compound Name8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine
PubChem CID144810708
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine
SMILESC=C/C=C(\C=C)n1c(CCC)cc2cccc(F)c2c1=O.CN
InChIInChI=1S/C18H18FNO.CH5N/c1-4-8-14(6-3)20-15(9-5-2)12-13-10-7-11-16(19)17(13)18(20)21;1-2/h4,6-8,10-12H,1,3,5,9H2,2H3;2H2,1H3/b14-8+;
InChIKeyGGCSZUDVIWYNJH-XHIXCECLSA-N
XLogP3.88
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine?
The IUPAC name of 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine (CID 144810708) is 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine.
What is the SMILES notation for 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine?
The canonical SMILES for 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine is C=C/C=C(\C=C)n1c(CCC)cc2cccc(F)c2c1=O.CN.
What is the InChIKey of 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine?
The InChIKey is GGCSZUDVIWYNJH-XHIXCECLSA-N. The full InChI is InChI=1S/C18H18FNO.CH5N/c1-4-8-14(6-3)20-15(9-5-2)12-13-10-7-11-16(19)17(13)18(20)21;1-2/h4,6-8,10-12H,1,3,5,9H2,2H3;2H2,1H3/b14-8+;.
What are the key properties of 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine?
8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine has a molecular weight of 314.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine is sourced from PubChem (CID 144810708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).