4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide

C15H18FN3O4 — CID 166077826

IUPAC4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1C(N)=CC=C(C(=O)NC2CCC(=O)NC2=O)C(C)=C1F
InChIInChI=1S/C15H18FN3O4/c1-7-8(3-4-9(17)13(23-2)12(7)16)14(21)18-10-5-6-11(20)19-15(10)22/h3-4,10,13H,5-6,17H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXUMLPMSAWGDTEM-UHFFFAOYSA-N
MW323.32 g/mol
LogP-0.05
Rot. Bonds3

About 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide

4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 166077826) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
PubChem CID166077826
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1C(N)=CC=C(C(=O)NC2CCC(=O)NC2=O)C(C)=C1F
InChIInChI=1S/C15H18FN3O4/c1-7-8(3-4-9(17)13(23-2)12(7)16)14(21)18-10-5-6-11(20)19-15(10)22/h3-4,10,13H,5-6,17H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXUMLPMSAWGDTEM-UHFFFAOYSA-N
XLogP-0.05
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide (CID 166077826) is 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide is COC1C(N)=CC=C(C(=O)NC2CCC(=O)NC2=O)C(C)=C1F.
What is the InChIKey of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is XUMLPMSAWGDTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c1-7-8(3-4-9(17)13(23-2)12(7)16)14(21)18-10-5-6-11(20)19-15(10)22/h3-4,10,13H,5-6,17H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide?
4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 323.32 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 166077826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).