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

C21H21ClFNO2 — CID 45260653

IUPAC8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H20FNO2.ClH/c22-18-8-6-16(7-9-18)14-23-12-10-21(11-13-23)20(24)19(15-25-21)17-4-2-1-3-5-17;/h1-9,15H,10-14H2;1H
InChIKeyALGILKHWAVGXPL-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.22
Rot. Bonds3

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

8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride (PubChem CID 45260653) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
PubChem CID45260653
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
SMILESCl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H20FNO2.ClH/c22-18-8-6-16(7-9-18)14-23-12-10-21(11-13-23)20(24)19(15-25-21)17-4-2-1-3-5-17;/h1-9,15H,10-14H2;1H
InChIKeyALGILKHWAVGXPL-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride (CID 45260653) is 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride is Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
The InChIKey is ALGILKHWAVGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2.ClH/c22-18-8-6-16(7-9-18)14-23-12-10-21(11-13-23)20(24)19(15-25-21)17-4-2-1-3-5-17;/h1-9,15H,10-14H2;1H.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride?
8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride is sourced from PubChem (CID 45260653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).