2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal

C17H21FN2O — CID 162766966

IUPAC2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal
SMILESC=C(CCC(C=O)N1Cc2cc(C)c(F)cc2C1=C)NC
InChIInChI=1S/C17H21FN2O/c1-11-7-14-9-20(13(3)16(14)8-17(11)18)15(10-21)6-5-12(2)19-4/h7-8,10,15,19H,2-3,5-6,9H2,1,4H3
InChIKeyCVHUDZCKIPSCMQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.00
Rot. Bonds6

About 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal

2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal (PubChem CID 162766966) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal
PubChem CID162766966
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal
SMILESC=C(CCC(C=O)N1Cc2cc(C)c(F)cc2C1=C)NC
InChIInChI=1S/C17H21FN2O/c1-11-7-14-9-20(13(3)16(14)8-17(11)18)15(10-21)6-5-12(2)19-4/h7-8,10,15,19H,2-3,5-6,9H2,1,4H3
InChIKeyCVHUDZCKIPSCMQ-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal?
The IUPAC name of 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal (CID 162766966) is 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal.
What is the SMILES notation for 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal?
The canonical SMILES for 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal is C=C(CCC(C=O)N1Cc2cc(C)c(F)cc2C1=C)NC.
What is the InChIKey of 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal?
The InChIKey is CVHUDZCKIPSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-11-7-14-9-20(13(3)16(14)8-17(11)18)15(10-21)6-5-12(2)19-4/h7-8,10,15,19H,2-3,5-6,9H2,1,4H3.
What are the key properties of 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal?
2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal has a molecular weight of 288.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-6-methyl-3-methylidene-1H-isoindol-2-yl)-5-(methylamino)hex-5-enal is sourced from PubChem (CID 162766966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).