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

C27H32F2N2O2 — CID 3077237

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(CCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C27H32F2N2O2/c1-3-16-31-20(2)27(33-26(31)32)14-18-30(19-15-27)17-4-5-25(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-13,25H,2-5,14-19H2,1H3
InChIKeyLQBGJLVMYJGVSS-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.09
Rot. Bonds8

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

8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077237) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077237
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(CCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C27H32F2N2O2/c1-3-16-31-20(2)27(33-26(31)32)14-18-30(19-15-27)17-4-5-25(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-13,25H,2-5,14-19H2,1H3
InChIKeyLQBGJLVMYJGVSS-UHFFFAOYSA-N
XLogP6.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.09
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]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077237) is 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(CCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is LQBGJLVMYJGVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-3-16-31-20(2)27(33-26(31)32)14-18-30(19-15-27)17-4-5-25(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-13,25H,2-5,14-19H2,1H3.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 454.56 g/mol, XLogP of 6.09, 8 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]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).