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

C16H20FN3O4 — CID 166077702

IUPAC4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N(C)C)=C1
InChIInChI=1S/C16H20FN3O4/c1-20(2)10-6-9(17)7-11(13(8-10)24-3)15(22)18-12-4-5-14(21)19-16(12)23/h7-8,12H,4-6H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyGRDXBOPAEJIGQA-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.51
Rot. Bonds4

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

4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 166077702) 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)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
PubChem CID166077702
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N(C)C)=C1
InChIInChI=1S/C16H20FN3O4/c1-20(2)10-6-9(17)7-11(13(8-10)24-3)15(22)18-12-4-5-14(21)19-16(12)23/h7-8,12H,4-6H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyGRDXBOPAEJIGQA-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)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide (CID 166077702) is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide is COC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N(C)C)=C1.
What is the InChIKey of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is GRDXBOPAEJIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-20(2)10-6-9(17)7-11(13(8-10)24-3)15(22)18-12-4-5-14(21)19-16(12)23/h7-8,12H,4-6H2,1-3H3,(H,18,22)(H,19,21,23).
What are the key properties of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-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)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 166077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).