8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H28F2N2O2 — CID 3077255

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H28F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h5-12,23H,1,3-4,13-17H2,2H3
InChIKeyMCAALVOMMYVHDQ-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.31
Rot. Bonds6

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077255) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077255
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H28F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h5-12,23H,1,3-4,13-17H2,2H3
InChIKeyMCAALVOMMYVHDQ-UHFFFAOYSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077255) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MCAALVOMMYVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h5-12,23H,1,3-4,13-17H2,2H3.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 426.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).