4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide

C16H20FN3O4 — CID 171847086

IUPAC4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)NC2CCC(=O)NC2=O)=CCC(N(C)C)=C1F
InChIInChI=1S/C16H20FN3O4/c1-20(2)11-6-4-9(8-12(24-3)14(11)17)15(22)18-10-5-7-13(21)19-16(10)23/h4,8,10H,5-7H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeySJBBYVFOQKILMI-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.51
Rot. Bonds4

About 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide

4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 171847086) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
PubChem CID171847086
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)NC2CCC(=O)NC2=O)=CCC(N(C)C)=C1F
InChIInChI=1S/C16H20FN3O4/c1-20(2)11-6-4-9(8-12(24-3)14(11)17)15(22)18-10-5-7-13(21)19-16(10)23/h4,8,10H,5-7H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeySJBBYVFOQKILMI-UHFFFAOYSA-N
XLogP0.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide (CID 171847086) is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide is COC1=CC(C(=O)NC2CCC(=O)NC2=O)=CCC(N(C)C)=C1F.
What is the InChIKey of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is SJBBYVFOQKILMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-20(2)11-6-4-9(8-12(24-3)14(11)17)15(22)18-10-5-7-13(21)19-16(10)23/h4,8,10H,5-7H2,1-3H3,(H,18,22)(H,19,21,23).
What are the key properties of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 171847086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).