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

C28H34F2N2O2 — CID 3077275

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(C)CC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H34F2N2O2/c1-4-20(2)32-21(3)28(34-27(32)33)15-18-31(19-16-28)17-5-6-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h7-14,20,26H,3-6,15-19H2,1-2H3
InChIKeyKJZRYOFACLTRBF-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.48
Rot. Bonds8

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077275) has the molecular formula C28H34F2N2O2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077275
Molecular FormulaC28H34F2N2O2
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(C)CC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H34F2N2O2/c1-4-20(2)32-21(3)28(34-27(32)33)15-18-31(19-16-28)17-5-6-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h7-14,20,26H,3-6,15-19H2,1-2H3
InChIKeyKJZRYOFACLTRBF-UHFFFAOYSA-N
XLogP6.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.48
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-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077275) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-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-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(C(C)CC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KJZRYOFACLTRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O2/c1-4-20(2)32-21(3)28(34-27(32)33)15-18-31(19-16-28)17-5-6-26(22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h7-14,20,26H,3-6,15-19H2,1-2H3.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)butyl]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 468.59 g/mol, XLogP of 6.48, 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]-3-butan-2-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).