3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one

C17H16FNO — CID 144810640

IUPAC3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one
SMILESC=C/C=C(\C=C)n1c(CC)cc2cccc(F)c2c1=O
InChIInChI=1S/C17H16FNO/c1-4-8-13(5-2)19-14(6-3)11-12-9-7-10-15(18)16(12)17(19)20/h4-5,7-11H,1-2,6H2,3H3/b13-8+
InChIKeyIZXDYHXWAPNMJP-MDWZMJQESA-N
MW269.32 g/mol
LogP3.92
Rot. Bonds4

About 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one

3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one (PubChem CID 144810640) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one
PubChem CID144810640
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one
SMILESC=C/C=C(\C=C)n1c(CC)cc2cccc(F)c2c1=O
InChIInChI=1S/C17H16FNO/c1-4-8-13(5-2)19-14(6-3)11-12-9-7-10-15(18)16(12)17(19)20/h4-5,7-11H,1-2,6H2,3H3/b13-8+
InChIKeyIZXDYHXWAPNMJP-MDWZMJQESA-N
XLogP3.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one with MolForge

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Related Compounds

2-Methyl-N,N-diethylbenzamide
CID 75945
N-benzyl-N,2-dimethylbenzamide
CID 779170
3-Methyl-1,2-dihydroisoquinolin-1-one
CID 3244477
13-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190931
14-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190932
N-Benzyl-N-ethyl-2-methylbenzamide
CID 576969
Tubulin inhibitor 14
CID 155810671
2-Hydroxy-3-methylisocarbostyril
CID 600218
1(2H)-Isoquinolinone, 3-phenyl-
CID 2752870
3-Cyclohexyl-2-hydroxyisoquinolin-1-one
CID 139553792
3-(Cyclohexylmethyl)-2-hydroxyisoquinolin-1-one
CID 168273328
3-p-Tolylisoquinolin-1(2H)-oneE
CID 14490900

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one?
The IUPAC name of 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one (CID 144810640) is 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one is C=C/C=C(\C=C)n1c(CC)cc2cccc(F)c2c1=O.
What is the InChIKey of 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one?
The InChIKey is IZXDYHXWAPNMJP-MDWZMJQESA-N. The full InChI is InChI=1S/C17H16FNO/c1-4-8-13(5-2)19-14(6-3)11-12-9-7-10-15(18)16(12)17(19)20/h4-5,7-11H,1-2,6H2,3H3/b13-8+.
What are the key properties of 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one?
3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one has a molecular weight of 269.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one is sourced from PubChem (CID 144810640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).