6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide

C14H18FN3O4 — CID 171846869

IUPAC6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOC1=C(N)C(C(=O)N(C)C2CCC(=O)NC2=O)=CCC1F
InChIInChI=1S/C14H18FN3O4/c1-18(9-5-6-10(19)17-13(9)20)14(21)7-3-4-8(15)12(22-2)11(7)16/h3,8-9H,4-6,16H2,1-2H3,(H,17,19,20)
InChIKeySPYPHEKYQCBSGG-UHFFFAOYSA-N
MW311.31 g/mol
LogP-0.27
Rot. Bonds3

About 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide

6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 171846869) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID171846869
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOC1=C(N)C(C(=O)N(C)C2CCC(=O)NC2=O)=CCC1F
InChIInChI=1S/C14H18FN3O4/c1-18(9-5-6-10(19)17-13(9)20)14(21)7-3-4-8(15)12(22-2)11(7)16/h3,8-9H,4-6,16H2,1-2H3,(H,17,19,20)
InChIKeySPYPHEKYQCBSGG-UHFFFAOYSA-N
XLogP-0.27
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
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 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide (CID 171846869) is 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide is COC1=C(N)C(C(=O)N(C)C2CCC(=O)NC2=O)=CCC1F.
What is the InChIKey of 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is SPYPHEKYQCBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-18(9-5-6-10(19)17-13(9)20)14(21)7-3-4-8(15)12(22-2)11(7)16/h3,8-9H,4-6,16H2,1-2H3,(H,17,19,20).
What are the key properties of 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide?
6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 311.31 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 171846869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).