4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten

C13H12F2N3O3W- — CID 171846820

IUPAC4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten
SMILESNC1=CC(F)=[C-]C(C(=O)NC2CCC(=O)NC2=O)=CC1F.[W]
InChIInChI=1S/C13H12F2N3O3.W/c14-7-3-6(4-8(15)9(16)5-7)12(20)17-10-1-2-11(19)18-13(10)21;/h4-5,8,10H,1-2,16H2,(H,17,20)(H,18,19,21);/q-1;
InChIKeyGJJYXZLHPBOUNI-UHFFFAOYSA-N
MW480.09 g/mol
LogP-0.32
Rot. Bonds2

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

4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten (PubChem CID 171846820) has the molecular formula C13H12F2N3O3W- and a molecular weight of 480.09 g/mol. Its IUPAC name is 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten.

Molecular Properties

Compound Name4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten
PubChem CID171846820
Molecular FormulaC13H12F2N3O3W-
Molecular Weight480.09 g/mol
Exact Mass480.04
IUPAC Name4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten
SMILESNC1=CC(F)=[C-]C(C(=O)NC2CCC(=O)NC2=O)=CC1F.[W]
InChIInChI=1S/C13H12F2N3O3.W/c14-7-3-6(4-8(15)9(16)5-7)12(20)17-10-1-2-11(19)18-13(10)21;/h4-5,8,10H,1-2,16H2,(H,17,20)(H,18,19,21);/q-1;
InChIKeyGJJYXZLHPBOUNI-UHFFFAOYSA-N
XLogP-0.32
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten
CID 171846804
N-(2,6-dioxopiperidin-3-yl)-5-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;tungsten
CID 165136668
4-amino-N-[(3R)-2,6-dioxopiperidin-3-yl]-3-methylcyclohepta-1,3,6-triene-1-carboxamide
CID 166077676
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,3,6-triene-1-carboxamide;tungsten
CID 166077741
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,6-difluorocyclohepta-1,3,6-triene-1-carboxamide;tungsten
CID 166077672
butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten
CID 166077680
5-amino-N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-methylbenzamide
CID 103296597
4-chloro-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
CID 2363882
N-(2,6-dioxopiperidin-3-yl)-1H-imidazole-5-carboxamide
CID 110475285
N-(2,6-dioxopiperidin-3-yl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 166078027
N-(2,6-dioxopiperidin-3-yl)-5-fluoropyridine-3-carboxamide
CID 115747901
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formylbenzamide
CID 134581835

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten?
The IUPAC name of 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten (CID 171846820) is 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten.
What is the SMILES notation for 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten?
The canonical SMILES for 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten is NC1=CC(F)=[C-]C(C(=O)NC2CCC(=O)NC2=O)=CC1F.[W].
What is the InChIKey of 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten?
The InChIKey is GJJYXZLHPBOUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N3O3.W/c14-7-3-6(4-8(15)9(16)5-7)12(20)17-10-1-2-11(19)18-13(10)21;/h4-5,8,10H,1-2,16H2,(H,17,20)(H,18,19,21);/q-1;.
What are the key properties of 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten?
4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten has a molecular weight of 480.09 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten is sourced from PubChem (CID 171846820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).