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

C27H34F2N2O2 — CID 52943100

IUPAC8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)OCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C27H34F2N2O2/c1-20(2)33-19-3-15-31-18-14-27(26(31)32)12-16-30(17-13-27)25(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h4-11,20,25H,3,12-19H2,1-2H3
InChIKeyNDUGQZRKZXMIPB-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.18
Rot. Bonds8

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

8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 52943100) has the molecular formula C27H34F2N2O2 and a molecular weight of 456.58 g/mol. Its IUPAC name is 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID52943100
Molecular FormulaC27H34F2N2O2
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)OCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C27H34F2N2O2/c1-20(2)33-19-3-15-31-18-14-27(26(31)32)12-16-30(17-13-27)25(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h4-11,20,25H,3,12-19H2,1-2H3
InChIKeyNDUGQZRKZXMIPB-UHFFFAOYSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.18
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-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one (CID 52943100) is 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one is CC(C)OCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is NDUGQZRKZXMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O2/c1-20(2)33-19-3-15-31-18-14-27(26(31)32)12-16-30(17-13-27)25(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h4-11,20,25H,3,12-19H2,1-2H3.
What are the key properties of 8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one?
8-[bis(4-fluorophenyl)methyl]-2-(3-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 456.58 g/mol, XLogP of 5.18, 8 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-propan-2-yloxypropyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 52943100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).