(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione

C16H19FN2O3 — CID 170055868

IUPAC(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione
SMILESC=C1CCC(N2C(=O)/C=C/CC/C(F)=C(\CC)C2=O)C(=O)N1
InChIInChI=1S/C16H19FN2O3/c1-3-11-12(17)6-4-5-7-14(20)19(16(11)22)13-9-8-10(2)18-15(13)21/h5,7,13H,2-4,6,8-9H2,1H3,(H,18,21)/b7-5+,12-11-
InChIKeyAYJLXEMVCXPZRL-JZXHTMOHSA-N
MW306.34 g/mol
LogP2.12
Rot. Bonds2

About (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione

(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione (PubChem CID 170055868) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione.

Molecular Properties

Compound Name(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione
PubChem CID170055868
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione
SMILESC=C1CCC(N2C(=O)/C=C/CC/C(F)=C(\CC)C2=O)C(=O)N1
InChIInChI=1S/C16H19FN2O3/c1-3-11-12(17)6-4-5-7-14(20)19(16(11)22)13-9-8-10(2)18-15(13)21/h5,7,13H,2-4,6,8-9H2,1H3,(H,18,21)/b7-5+,12-11-
InChIKeyAYJLXEMVCXPZRL-JZXHTMOHSA-N
XLogP2.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(2-methylpropyl)isoindole-1,3-dione
CID 174121381
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
(3E,4E)-3,4-di(ethylidene)-1-[(3R)-6-methylidene-2-oxopiperidin-3-yl]pyrrolidine-2,5-dione;ethane
CID 163267583
5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 174121383
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
CID 88912228
3-(1,3-dihydroisoindol-2-yl)-6-methylidenepiperidin-2-one
CID 170009468
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106
7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-4-propan-2-yl-3H-isoindol-1-one
CID 158779317

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione?
The IUPAC name of (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione (CID 170055868) is (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione.
What is the SMILES notation for (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione?
The canonical SMILES for (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione is C=C1CCC(N2C(=O)/C=C/CC/C(F)=C(\CC)C2=O)C(=O)N1.
What is the InChIKey of (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione?
The InChIKey is AYJLXEMVCXPZRL-JZXHTMOHSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-3-11-12(17)6-4-5-7-14(20)19(16(11)22)13-9-8-10(2)18-15(13)21/h5,7,13H,2-4,6,8-9H2,1H3,(H,18,21)/b7-5+,12-11-.
What are the key properties of (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione?
(3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione has a molecular weight of 306.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-3-ethyl-4-fluoro-1-(6-methylidene-2-oxopiperidin-3-yl)-5,6-dihydroazonine-2,9-dione is sourced from PubChem (CID 170055868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).