3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H30F2N2O2 — CID 19814242

IUPAC3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(Cc2ccccc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H30F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-16H,1,5,17-22H2
InChIKeyTWPXZBMZJBTTKI-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.79
Rot. Bonds7

About 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 19814242) has the molecular formula C31H30F2N2O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID19814242
Molecular FormulaC31H30F2N2O2
Molecular Weight500.59 g/mol
Exact Mass500.23
IUPAC Name3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(Cc2ccccc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H30F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-16H,1,5,17-22H2
InChIKeyTWPXZBMZJBTTKI-UHFFFAOYSA-N
XLogP6.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 19814242) is 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(Cc2ccccc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is TWPXZBMZJBTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-16H,1,5,17-22H2.
What are the key properties of 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 500.59 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 19814242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).