2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one

C23H25FN4O3 — CID 143512652

IUPAC2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC=C/C(C#CC1N=C(N)NC1=O)=C(C)\C(F)=C/C.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C13H14FN3O.C10H11NO2/c1-4-9(8(3)10(14)5-2)6-7-11-12(18)17-13(15)16-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-5,11H,1H2,2-3H3,(H3,15,16,17,18);3-5H,6H2,1-2H3/b9-8+,10-5+;
InChIKeyXOZIXODCCMBFFA-ZKVHLEAOSA-N
MW424.48 g/mol
LogP2.46
Rot. Bonds3

About 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one

2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143512652) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID143512652
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC=C/C(C#CC1N=C(N)NC1=O)=C(C)\C(F)=C/C.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C13H14FN3O.C10H11NO2/c1-4-9(8(3)10(14)5-2)6-7-11-12(18)17-13(15)16-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-5,11H,1H2,2-3H3,(H3,15,16,17,18);3-5H,6H2,1-2H3/b9-8+,10-5+;
InChIKeyXOZIXODCCMBFFA-ZKVHLEAOSA-N
XLogP2.46
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990846
5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991283
6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
CID 143991222
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione
CID 143990866
5-[5-(6-amino-3-pyridinyl)-6-fluoro-1-benzofuran-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989398
5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990604
6-methoxy-2-methyl-3H-isoindol-1-one;5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
CID 143510757
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
6-methoxy-2-methyl-3H-isoindol-1-one;5-[(E)-2-[3-(methylamino)-2-pyridinyl]ethenyl]imidazolidine-2,4-dione
CID 143510664
5-[2-[6-(4-hydroxy-2-oxoazepan-1-yl)-3-methoxy-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991546
4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]-1-methylpyrazole-3-carbonitrile;ethane;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143510190
ethane;5-[6-(1-methoxyethenyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990138

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143512652) is 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one is C=C/C(C#CC1N=C(N)NC1=O)=C(C)\C(F)=C/C.COc1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is XOZIXODCCMBFFA-ZKVHLEAOSA-N. The full InChI is InChI=1S/C13H14FN3O.C10H11NO2/c1-4-9(8(3)10(14)5-2)6-7-11-12(18)17-13(15)16-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-5,11H,1H2,2-3H3,(H3,15,16,17,18);3-5H,6H2,1-2H3/b9-8+,10-5+;.
What are the key properties of 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one?
2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 424.48 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3E,5E)-3-ethenyl-5-fluoro-4-methylhepta-3,5-dien-1-ynyl]-1,4-dihydroimidazol-5-one;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143512652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).