N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten

C16H25FN3O4W- — CID 171847112

IUPACN-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten
SMILESCC.CN.COC1C=C(C(=O)NC2CCC(=O)NC2=O)[C-]=C(F)C1.[W]
InChIInChI=1S/C13H14FN2O4.C2H6.CH5N.W/c1-20-9-5-7(4-8(14)6-9)12(18)15-10-2-3-11(17)16-13(10)19;2*1-2;/h5,9-10H,2-3,6H2,1H3,(H,15,18)(H,16,17,19);1-2H3;2H2,1H3;/q-1;;;
InChIKeyNKROASVQYMSQMP-UHFFFAOYSA-N
MW526.23 g/mol
LogP0.51
Rot. Bonds3

About N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten

N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten (PubChem CID 171847112) has the molecular formula C16H25FN3O4W- and a molecular weight of 526.23 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten
PubChem CID171847112
Molecular FormulaC16H25FN3O4W-
Molecular Weight526.23 g/mol
Exact Mass526.13
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten
SMILESCC.CN.COC1C=C(C(=O)NC2CCC(=O)NC2=O)[C-]=C(F)C1.[W]
InChIInChI=1S/C13H14FN2O4.C2H6.CH5N.W/c1-20-9-5-7(4-8(14)6-9)12(18)15-10-2-3-11(17)16-13(10)19;2*1-2;/h5,9-10H,2-3,6H2,1H3,(H,15,18)(H,16,17,19);1-2H3;2H2,1H3;/q-1;;;
InChIKeyNKROASVQYMSQMP-UHFFFAOYSA-N
XLogP0.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
CID 166077826
(4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-5-methyl-3-methylidene-6-propan-2-yloxyhepta-4,6-dienamide
CID 170312099
3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171846825
3-(1-Ethyl-7-fluoro-5-methoxy-3-oxo-5,6-dihydroindazol-2-yl)piperidine-2,6-dione
CID 171847179
N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
CID 175630917
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxamide
CID 171846991
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
CID 171847086
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide
CID 171847113
N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
CID 171847161
N-(2,6-dioxopiperidin-3-yl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-3-carboxamide
CID 89256672
(2E)-N-(2,6-dioxopiperidin-3-yl)-4-methoxy-2-prop-1-enylpenta-2,4-dienamide;methanamine;tungsten
CID 156729493
N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;tungsten
CID 156867041

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten (CID 171847112) is N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten is CC.CN.COC1C=C(C(=O)NC2CCC(=O)NC2=O)[C-]=C(F)C1.[W].
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten?
The InChIKey is NKROASVQYMSQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN2O4.C2H6.CH5N.W/c1-20-9-5-7(4-8(14)6-9)12(18)15-10-2-3-11(17)16-13(10)19;2*1-2;/h5,9-10H,2-3,6H2,1H3,(H,15,18)(H,16,17,19);1-2H3;2H2,1H3;/q-1;;;.
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten?
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten has a molecular weight of 526.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten is sourced from PubChem (CID 171847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).