3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride

C21H20ClF2NO2 — CID 45260649

IUPAC3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H19F2NO2.ClH/c22-17-5-1-15(2-6-17)13-24-11-9-21(10-12-24)20(25)19(14-26-21)16-3-7-18(23)8-4-16;/h1-8,14H,9-13H2;1H
InChIKeyWECHAQNOEMWWGY-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.36
Rot. Bonds3

About 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride

3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride (PubChem CID 45260649) has the molecular formula C21H20ClF2NO2 and a molecular weight of 391.85 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
PubChem CID45260649
Molecular FormulaC21H20ClF2NO2
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H19F2NO2.ClH/c22-17-5-1-15(2-6-17)13-24-11-9-21(10-12-24)20(25)19(14-26-21)16-3-7-18(23)8-4-16;/h1-8,14H,9-13H2;1H
InChIKeyWECHAQNOEMWWGY-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride (CID 45260649) is 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride is Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The InChIKey is WECHAQNOEMWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2.ClH/c22-17-5-1-15(2-6-17)13-24-11-9-21(10-12-24)20(25)19(14-26-21)16-3-7-18(23)8-4-16;/h1-8,14H,9-13H2;1H.
What are the key properties of 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride is sourced from PubChem (CID 45260649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).