5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide

C14H17FN2O3 — CID 123700622

IUPAC5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCC(=O)N1CCOCC1)C1=CCC=C(F)C=C1
InChIInChI=1S/C14H17FN2O3/c15-12-3-1-2-11(4-5-12)14(19)16-10-13(18)17-6-8-20-9-7-17/h2-5H,1,6-10H2,(H,16,19)
InChIKeyYILZTERHQNWWQH-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.70
Rot. Bonds3

About 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide

5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 123700622) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID123700622
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCC(=O)N1CCOCC1)C1=CCC=C(F)C=C1
InChIInChI=1S/C14H17FN2O3/c15-12-3-1-2-11(4-5-12)14(19)16-10-13(18)17-6-8-20-9-7-17/h2-5H,1,6-10H2,(H,16,19)
InChIKeyYILZTERHQNWWQH-UHFFFAOYSA-N
XLogP0.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide (CID 123700622) is 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide is O=C(NCC(=O)N1CCOCC1)C1=CCC=C(F)C=C1.
What is the InChIKey of 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is YILZTERHQNWWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-3-1-2-11(4-5-12)14(19)16-10-13(18)17-6-8-20-9-7-17/h2-5H,1,6-10H2,(H,16,19).
What are the key properties of 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide?
5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-morpholin-4-yl-2-oxoethyl)cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 123700622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).