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

C26H30F2N2O2 — CID 3077259

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(CC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C26H30F2N2O2/c1-3-30-19(2)26(32-25(30)31)14-17-29(18-15-26)16-4-5-24(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h6-13,24H,2-5,14-18H2,1H3
InChIKeyRQCQFYAOSOZJQQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.70
Rot. Bonds7

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077259) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077259
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(CC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C26H30F2N2O2/c1-3-30-19(2)26(32-25(30)31)14-17-29(18-15-26)16-4-5-24(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h6-13,24H,2-5,14-18H2,1H3
InChIKeyRQCQFYAOSOZJQQ-UHFFFAOYSA-N
XLogP5.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.70
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-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077259) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-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-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(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-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is RQCQFYAOSOZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-3-30-19(2)26(32-25(30)31)14-17-29(18-15-26)16-4-5-24(20-6-10-22(27)11-7-20)21-8-12-23(28)13-9-21/h6-13,24H,2-5,14-18H2,1H3.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)butyl]-3-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 440.53 g/mol, XLogP of 5.70, 7 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-ethyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).