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

C14H16FN3O4 — CID 166077665

IUPAC4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N)=C1
InChIInChI=1S/C14H16FN3O4/c1-22-11-6-8(16)4-7(15)5-9(11)13(20)17-10-2-3-12(19)18-14(10)21/h5-6,10H,2-4,16H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyOHEPMCMCRNBHCU-UHFFFAOYSA-N
MW309.30 g/mol
LogP-0.09
Rot. Bonds3

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

4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 166077665) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
PubChem CID166077665
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N)=C1
InChIInChI=1S/C14H16FN3O4/c1-22-11-6-8(16)4-7(15)5-9(11)13(20)17-10-2-3-12(19)18-14(10)21/h5-6,10H,2-4,16H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyOHEPMCMCRNBHCU-UHFFFAOYSA-N
XLogP-0.09
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.09
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 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide (CID 166077665) is 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide is COC1=C(C(=O)NC2CCC(=O)NC2=O)C=C(F)CC(N)=C1.
What is the InChIKey of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is OHEPMCMCRNBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-22-11-6-8(16)4-7(15)5-9(11)13(20)17-10-2-3-12(19)18-14(10)21/h5-6,10H,2-4,16H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide?
4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 309.30 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 166077665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).