1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]

C23H30FNO — CID 58624058

IUPAC1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]
SMILESFc1ccc2c(c1)C1(CCN(C[C@H]3CC[C@H]4CC=C[C@@H](C4)C3)CC1)CO2
InChIInChI=1S/C23H30FNO/c24-20-6-7-22-21(14-20)23(16-26-22)8-10-25(11-9-23)15-19-5-4-17-2-1-3-18(12-17)13-19/h1,3,6-7,14,17-19H,2,4-5,8-13,15-16H2/t17-,18+,19+/m1/s1
InChIKeyBOIFYMBEGVVNBH-QYZOEREBSA-N
MW355.50 g/mol
LogP4.93
Rot. Bonds2

About 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]

1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine] (PubChem CID 58624058) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]
PubChem CID58624058
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC Name1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]
SMILESFc1ccc2c(c1)C1(CCN(C[C@H]3CC[C@H]4CC=C[C@@H](C4)C3)CC1)CO2
InChIInChI=1S/C23H30FNO/c24-20-6-7-22-21(14-20)23(16-26-22)8-10-25(11-9-23)15-19-5-4-17-2-1-3-18(12-17)13-19/h1,3,6-7,14,17-19H,2,4-5,8-13,15-16H2/t17-,18+,19+/m1/s1
InChIKeyBOIFYMBEGVVNBH-QYZOEREBSA-N
XLogP4.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine] (CID 58624058) is 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine] is Fc1ccc2c(c1)C1(CCN(C[C@H]3CC[C@H]4CC=C[C@@H](C4)C3)CC1)CO2.
What is the InChIKey of 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]?
The InChIKey is BOIFYMBEGVVNBH-QYZOEREBSA-N. The full InChI is InChI=1S/C23H30FNO/c24-20-6-7-22-21(14-20)23(16-26-22)8-10-25(11-9-23)15-19-5-4-17-2-1-3-18(12-17)13-19/h1,3,6-7,14,17-19H,2,4-5,8-13,15-16H2/t17-,18+,19+/m1/s1.
What are the key properties of 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]?
1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine] has a molecular weight of 355.50 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]-5-fluorospiro[2H-1-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 58624058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).