1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine

C23H32FN3 — CID 7329180

IUPAC1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine
SMILESFc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C23H32FN3/c24-22-3-1-2-4-23(22)27-13-11-26(12-14-27)21-7-9-25(10-8-21)17-20-16-18-5-6-19(20)15-18/h1-6,18-21H,7-17H2/t18-,19-,20+/m1/s1
InChIKeyLVVWIRQWTFKIOR-AQNXPRMDSA-N
MW369.53 g/mol
LogP3.62
Rot. Bonds4

About 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine

1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine (PubChem CID 7329180) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine
PubChem CID7329180
Molecular FormulaC23H32FN3
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine
SMILESFc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C23H32FN3/c24-22-3-1-2-4-23(22)27-13-11-26(12-14-27)21-7-9-25(10-8-21)17-20-16-18-5-6-19(20)15-18/h1-6,18-21H,7-17H2/t18-,19-,20+/m1/s1
InChIKeyLVVWIRQWTFKIOR-AQNXPRMDSA-N
XLogP3.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine (CID 7329180) is 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine is Fc1ccccc1N1CCN(C2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1.
What is the InChIKey of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine?
The InChIKey is LVVWIRQWTFKIOR-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H32FN3/c24-22-3-1-2-4-23(22)27-13-11-26(12-14-27)21-7-9-25(10-8-21)17-20-16-18-5-6-19(20)15-18/h1-6,18-21H,7-17H2/t18-,19-,20+/m1/s1.
What are the key properties of 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine?
1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine has a molecular weight of 369.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 7329180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).