acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

C24H25FN4O5 — CID 143989146

IUPACacetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC#C.C=Cc1cc(C2NC(=O)NC2=O)oc1C/C=N/C.COc1ccc2c(c1F)C(=O)N(C)C2
InChIInChI=1S/C12H13N3O3.C10H10FNO2.C2H2/c1-3-7-6-9(18-8(7)4-5-13-2)10-11(16)15-12(17)14-10;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;1-2/h3,5-6,10H,1,4H2,2H3,(H2,14,15,16,17);3-4H,5H2,1-2H3;1-2H/b13-5+;;
InChIKeyWCXHLCUEUOEMSU-IXYGCXJQSA-N
MW468.49 g/mol
LogP2.72
Rot. Bonds5

About acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one

acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143989146) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Nameacetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID143989146
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Nameacetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
SMILESC#C.C=Cc1cc(C2NC(=O)NC2=O)oc1C/C=N/C.COc1ccc2c(c1F)C(=O)N(C)C2
InChIInChI=1S/C12H13N3O3.C10H10FNO2.C2H2/c1-3-7-6-9(18-8(7)4-5-13-2)10-11(16)15-12(17)14-10;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;1-2/h3,5-6,10H,1,4H2,2H3,(H2,14,15,16,17);3-4H,5H2,1-2H3;1-2H/b13-5+;;
InChIKeyWCXHLCUEUOEMSU-IXYGCXJQSA-N
XLogP2.72
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione
CID 143989147
7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one;5-[5-(2-oxopyrrolidin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
CID 143990286
7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one;5-[5-[(Z)-3-imino-3-(4-methyl-1,4-diazepan-1-yl)prop-1-enyl]furan-2-yl]imidazolidine-2,4-dione
CID 143989360
5-[5-(2-amino-4H-azepin-6-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989954
5-[5-[3-(aminomethyl)piperidin-1-yl]-6H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989205
(5S)-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione;6-methoxy-2,7-dimethyl-3H-isoindol-1-one
CID 143989241
5-[2-(2,5-dioxoimidazolidin-4-yl)furo[2,3-b]pyridin-5-yl]-5-methylimidazolidine-2,4-dione;2-ethyl-7-fluoro-6-methoxy-3H-isoindol-1-one
CID 143990246
5-[4-ethenyl-5-[(E)-1-fluoroprop-1-enyl]furan-2-yl]imidazolidine-2,4-dione
CID 143510384
5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990490
5-[5-[2-hydroxyethyl-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990114
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
acetylene;N-carbamoyl-2-[4-(4-hydroxypiperidin-4-yl)phenyl]acetamide;ethane;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990795

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one (CID 143989146) is acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is C#C.C=Cc1cc(C2NC(=O)NC2=O)oc1C/C=N/C.COc1ccc2c(c1F)C(=O)N(C)C2.
What is the InChIKey of acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is WCXHLCUEUOEMSU-IXYGCXJQSA-N. The full InChI is InChI=1S/C12H13N3O3.C10H10FNO2.C2H2/c1-3-7-6-9(18-8(7)4-5-13-2)10-11(16)15-12(17)14-10;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13;1-2/h3,5-6,10H,1,4H2,2H3,(H2,14,15,16,17);3-4H,5H2,1-2H3;1-2H/b13-5+;;.
What are the key properties of acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one?
acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 468.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[4-ethenyl-5-(2-methyliminoethyl)furan-2-yl]imidazolidine-2,4-dione;7-fluoro-6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).