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

C15H18FN3O3 — CID 171847068

IUPAC4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)C1=CC=C(C(=O)NC2CCC(=O)NC2=O)C=CC1F
InChIInChI=1S/C15H18FN3O3/c1-19(2)12-7-4-9(3-5-10(12)16)14(21)17-11-6-8-13(20)18-15(11)22/h3-5,7,10-11H,6,8H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyAQTSEZKERATUBG-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.19
Rot. Bonds3

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

4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 171847068) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID171847068
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)C1=CC=C(C(=O)NC2CCC(=O)NC2=O)C=CC1F
InChIInChI=1S/C15H18FN3O3/c1-19(2)12-7-4-9(3-5-10(12)16)14(21)17-11-6-8-13(20)18-15(11)22/h3-5,7,10-11H,6,8H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyAQTSEZKERATUBG-UHFFFAOYSA-N
XLogP0.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide (CID 171847068) is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide is CN(C)C1=CC=C(C(=O)NC2CCC(=O)NC2=O)C=CC1F.
What is the InChIKey of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is AQTSEZKERATUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-19(2)12-7-4-9(3-5-10(12)16)14(21)17-11-6-8-13(20)18-15(11)22/h3-5,7,10-11H,6,8H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide?
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluorocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 171847068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).