(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium

C16H20FN3O4+2 — CID 166077496

IUPAC(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium
SMILESC=[N+](C(=O)C1=CC(OC)=C([NH3+])CC(F)=C1C)C1CCC(=O)NC1=O
InChIInChI=1S/C16H18FN3O4/c1-8-9(6-13(24-3)11(18)7-10(8)17)16(23)20(2)12-4-5-14(21)19-15(12)22/h6,12H,2,4-5,7H2,1,3H3,(H2-,18,19,21,22,23)/p+2
InChIKeyWXQGFXFZUSTORU-UHFFFAOYSA-P
MW337.35 g/mol
LogP-0.30
Rot. Bonds3

About (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium

(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium (PubChem CID 166077496) has the molecular formula C16H20FN3O4+2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium.

Molecular Properties

Compound Name(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium
PubChem CID166077496
Molecular FormulaC16H20FN3O4+2
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium
SMILESC=[N+](C(=O)C1=CC(OC)=C([NH3+])CC(F)=C1C)C1CCC(=O)NC1=O
InChIInChI=1S/C16H18FN3O4/c1-8-9(6-13(24-3)11(18)7-10(8)17)16(23)20(2)12-4-5-14(21)19-15(12)22/h6,12H,2,4-5,7H2,1,3H3,(H2-,18,19,21,22,23)/p+2
InChIKeyWXQGFXFZUSTORU-UHFFFAOYSA-P
XLogP-0.30
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium?
The IUPAC name of (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium (CID 166077496) is (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium.
What is the SMILES notation for (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium?
The canonical SMILES for (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium is C=[N+](C(=O)C1=CC(OC)=C([NH3+])CC(F)=C1C)C1CCC(=O)NC1=O.
What is the InChIKey of (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium?
The InChIKey is WXQGFXFZUSTORU-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H18FN3O4/c1-8-9(6-13(24-3)11(18)7-10(8)17)16(23)20(2)12-4-5-14(21)19-15(12)22/h6,12H,2,4-5,7H2,1,3H3,(H2-,18,19,21,22,23)/p+2.
What are the key properties of (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium?
(4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium has a molecular weight of 337.35 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium is sourced from PubChem (CID 166077496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).