N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide

C14H15FN2O5 — CID 171847161

IUPACN-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)NC2CCC(=O)NC2=O)=CC(F)C(O)=C1
InChIInChI=1S/C14H15FN2O5/c1-22-8-4-7(5-9(15)11(18)6-8)13(20)16-10-2-3-12(19)17-14(10)21/h4-6,9-10,18H,2-3H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyYRZJUPYVXLPMMN-UHFFFAOYSA-N
MW310.28 g/mol
LogP0.16
Rot. Bonds3

About N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide

N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 171847161) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
PubChem CID171847161
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)NC2CCC(=O)NC2=O)=CC(F)C(O)=C1
InChIInChI=1S/C14H15FN2O5/c1-22-8-4-7(5-9(15)11(18)6-8)13(20)16-10-2-3-12(19)17-14(10)21/h4-6,9-10,18H,2-3H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyYRZJUPYVXLPMMN-UHFFFAOYSA-N
XLogP0.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide (CID 171847161) is N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide is COC1=CC(C(=O)NC2CCC(=O)NC2=O)=CC(F)C(O)=C1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is YRZJUPYVXLPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5/c1-22-8-4-7(5-9(15)11(18)6-8)13(20)16-10-2-3-12(19)17-14(10)21/h4-6,9-10,18H,2-3H2,1H3,(H,16,20)(H,17,19,21).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide?
N-(2,6-dioxopiperidin-3-yl)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 310.28 g/mol, XLogP of 0.16, 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)-3-fluoro-4-hydroxy-6-methoxycyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 171847161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).