N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C17H20FNO3 — CID 75437793

IUPACN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)C1CC2CCC1O2
InChIInChI=1S/C17H20FNO3/c1-10(8-15(20)11-2-4-12(18)5-3-11)19-17(21)14-9-13-6-7-16(14)22-13/h2-5,10,13-14,16H,6-9H2,1H3,(H,19,21)
InChIKeyJCERAKZZCZWYLZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.47
Rot. Bonds5

About N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 75437793) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID75437793
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)C1CC2CCC1O2
InChIInChI=1S/C17H20FNO3/c1-10(8-15(20)11-2-4-12(18)5-3-11)19-17(21)14-9-13-6-7-16(14)22-13/h2-5,10,13-14,16H,6-9H2,1H3,(H,19,21)
InChIKeyJCERAKZZCZWYLZ-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 75437793) is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC(CC(=O)c1ccc(F)cc1)NC(=O)C1CC2CCC1O2.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JCERAKZZCZWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10(8-15(20)11-2-4-12(18)5-3-11)19-17(21)14-9-13-6-7-16(14)22-13/h2-5,10,13-14,16H,6-9H2,1H3,(H,19,21).
What are the key properties of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 75437793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).