9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C19H21FN2O3 — CID 74068714

IUPAC9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3/c20-12-1-3-13(4-2-12)21-5-7-22(8-6-21)18(23)16-11-9-14-15(10-11)25-19(24)17(14)16/h1-4,11,14-17H,5-10H2
InChIKeyIHBMRJWVIHSCIR-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.67
Rot. Bonds2

About 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 74068714) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID74068714
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3/c20-12-1-3-13(4-2-12)21-5-7-22(8-6-21)18(23)16-11-9-14-15(10-11)25-19(24)17(14)16/h1-4,11,14-17H,5-10H2
InChIKeyIHBMRJWVIHSCIR-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 74068714) is 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is IHBMRJWVIHSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-12-1-3-13(4-2-12)21-5-7-22(8-6-21)18(23)16-11-9-14-15(10-11)25-19(24)17(14)16/h1-4,11,14-17H,5-10H2.
What are the key properties of 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 344.39 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 74068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).