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

C25H30F2N2O2 — CID 52947959

IUPAC8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30F2N2O2/c1-31-18-2-14-29-17-13-25(24(29)30)11-15-28(16-12-25)23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3
InChIKeyOSHRWRVKFQPIGT-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.41
Rot. Bonds7

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

8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 52947959) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID52947959
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30F2N2O2/c1-31-18-2-14-29-17-13-25(24(29)30)11-15-28(16-12-25)23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3
InChIKeyOSHRWRVKFQPIGT-UHFFFAOYSA-N
XLogP4.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one (CID 52947959) is 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one is COCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OSHRWRVKFQPIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-31-18-2-14-29-17-13-25(24(29)30)11-15-28(16-12-25)23(19-3-7-21(26)8-4-19)20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3.
What are the key properties of 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 428.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 52947959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).