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

C31H32F2N2O3 — CID 19887468

IUPAC3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H32F2N2O3/c1-30(37)31(38-29(36)35(30)22-23-6-3-2-4-7-23)17-20-34(21-18-31)19-5-8-28(24-9-13-26(32)14-10-24)25-11-15-27(33)16-12-25/h2-4,6-16,37H,5,17-22H2,1H3
InChIKeyMWMFRHWHJLIJMG-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.98
Rot. Bonds7

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

3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 19887468) has the molecular formula C31H32F2N2O3 and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-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-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID19887468
Molecular FormulaC31H32F2N2O3
Molecular Weight518.60 g/mol
Exact Mass518.24
IUPAC Name3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H32F2N2O3/c1-30(37)31(38-29(36)35(30)22-23-6-3-2-4-7-23)17-20-34(21-18-31)19-5-8-28(24-9-13-26(32)14-10-24)25-11-15-27(33)16-12-25/h2-4,6-16,37H,5,17-22H2,1H3
InChIKeyMWMFRHWHJLIJMG-UHFFFAOYSA-N
XLogP5.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-hydroxy-4-methyl-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-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 19887468) is 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-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-hydroxy-4-methyl-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-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(O)N(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-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MWMFRHWHJLIJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c1-30(37)31(38-29(36)35(30)22-23-6-3-2-4-7-23)17-20-34(21-18-31)19-5-8-28(24-9-13-26(32)14-10-24)25-11-15-27(33)16-12-25/h2-4,6-16,37H,5,17-22H2,1H3.
What are the key properties of 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 518.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 19887468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).