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

C34H46F2N2O2 — CID 3077265

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(CC)CCCCCCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C34H46F2N2O2/c1-4-6-7-8-9-11-31(5-2)38-26(3)34(40-33(38)39)21-24-37(25-22-34)23-10-12-32(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28/h13-20,31-32H,3-12,21-25H2,1-2H3
InChIKeyFLBNPRXPKZKWBQ-UHFFFAOYSA-N
MW552.75 g/mol
LogP8.82
Rot. Bonds14

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077265) has the molecular formula C34H46F2N2O2 and a molecular weight of 552.75 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077265
Molecular FormulaC34H46F2N2O2
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(CC)CCCCCCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C34H46F2N2O2/c1-4-6-7-8-9-11-31(5-2)38-26(3)34(40-33(38)39)21-24-37(25-22-34)23-10-12-32(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28/h13-20,31-32H,3-12,21-25H2,1-2H3
InChIKeyFLBNPRXPKZKWBQ-UHFFFAOYSA-N
XLogP8.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-propyl-
CID 3077237
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-4-methylene-3-(phenylmethyl)-
CID 3077238
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-decyl-4-hydroxy-4-methyl-, monohydrochloride
CID 3077241
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(3-phenylpropyl)-
CID 3077244
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(2-phenylethyl)-
CID 3077247
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-ethyl-4-methylene-8-(2-(4-methylphenyl)ethyl)-, monohydrochloride
CID 3077249
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-cyclohexyl-8-(2-(4-fluorophenyl)ethyl)-4-methylene-
CID 3077251
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-ethyl-4-methylene-8-(2-phenylethyl)-
CID 3077253
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-(1,1-dimethylethyl)-4-methylene-
CID 3077254
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-methyl-4-methylene-
CID 3077255
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-(1,1-dimethylethyl)-4-methylene-8-(2-phenylethyl)-
CID 3077256
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-3-methyl-4-methylene-
CID 3077258

Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-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-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077265) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-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-decan-3-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-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(C(CC)CCCCCCC)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is FLBNPRXPKZKWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N2O2/c1-4-6-7-8-9-11-31(5-2)38-26(3)34(40-33(38)39)21-24-37(25-22-34)23-10-12-32(27-13-17-29(35)18-14-27)28-15-19-30(36)20-16-28/h13-20,31-32H,3-12,21-25H2,1-2H3.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)butyl]-3-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 552.75 g/mol, XLogP of 8.82, 14 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-decan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).