5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride

C25H35Cl2FN2O — CID 171687638

IUPAC5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride
SMILESCl.Cl.Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCNCC2)C1
InChIInChI=1S/C25H33FN2O.2ClH/c26-23-10-3-1-9-22(23)19-28-17-18-29-24-11-4-2-7-21(24)8-5-6-12-25(20-28)13-15-27-16-14-25;;/h1-4,7,9-11,27H,5-6,8,12-20H2;2*1H
InChIKeyVGHNUZJHNSFAGU-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.65
Rot. Bonds2

About 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride

5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride (PubChem CID 171687638) has the molecular formula C25H35Cl2FN2O and a molecular weight of 469.47 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride
PubChem CID171687638
Molecular FormulaC25H35Cl2FN2O
Molecular Weight469.47 g/mol
Exact Mass468.21
IUPAC Name5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride
SMILESCl.Cl.Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCNCC2)C1
InChIInChI=1S/C25H33FN2O.2ClH/c26-23-10-3-1-9-22(23)19-28-17-18-29-24-11-4-2-7-21(24)8-5-6-12-25(20-28)13-15-27-16-14-25;;/h1-4,7,9-11,27H,5-6,8,12-20H2;2*1H
InChIKeyVGHNUZJHNSFAGU-UHFFFAOYSA-N
XLogP5.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride?
The IUPAC name of 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride (CID 171687638) is 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride is Cl.Cl.Fc1ccccc1CN1CCOc2ccccc2CCCCC2(CCNCC2)C1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride?
The InChIKey is VGHNUZJHNSFAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O.2ClH/c26-23-10-3-1-9-22(23)19-28-17-18-29-24-11-4-2-7-21(24)8-5-6-12-25(20-28)13-15-27-16-14-25;;/h1-4,7,9-11,27H,5-6,8,12-20H2;2*1H.
What are the key properties of 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride?
5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride has a molecular weight of 469.47 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine];dihydrochloride is sourced from PubChem (CID 171687638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).