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

C15H17F2N3O3 — CID 171846809

IUPAC4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)C1=C(F)C(F)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1
InChIInChI=1S/C15H17F2N3O3/c1-20(2)10-5-3-4-8(12(16)13(10)17)14(22)18-9-6-7-11(21)19-15(9)23/h3-4,9H,5-7H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyACDKTIVWADYXAW-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.83
Rot. Bonds3

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

4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 171846809) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID171846809
Molecular FormulaC15H17F2N3O3
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCN(C)C1=C(F)C(F)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1
InChIInChI=1S/C15H17F2N3O3/c1-20(2)10-5-3-4-8(12(16)13(10)17)14(22)18-9-6-7-11(21)19-15(9)23/h3-4,9H,5-7H2,1-2H3,(H,18,22)(H,19,21,23)
InChIKeyACDKTIVWADYXAW-UHFFFAOYSA-N
XLogP0.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.83
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)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide (CID 171846809) is 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide is CN(C)C1=C(F)C(F)=C(C(=O)NC2CCC(=O)NC2=O)C=CC1.
What is the InChIKey of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is ACDKTIVWADYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-20(2)10-5-3-4-8(12(16)13(10)17)14(22)18-9-6-7-11(21)19-15(9)23/h3-4,9H,5-7H2,1-2H3,(H,18,22)(H,19,21,23).
What are the key properties of 4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide?
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 325.32 g/mol, XLogP of 0.83, 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)-2,3-difluorocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 171846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).