8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H36FN3O2 — CID 15121348

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O2/c1-2-3-7-19-31-22-32(25-9-5-4-6-10-25)28(27(31)34)16-20-30(21-17-28)18-8-11-26(33)23-12-14-24(29)15-13-23/h4-6,9-10,12-15H,2-3,7-8,11,16-22H2,1H3
InChIKeyDGNKTCJDFITHNL-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.12
Rot. Bonds10

About 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121348) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121348
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C28H36FN3O2/c1-2-3-7-19-31-22-32(25-9-5-4-6-10-25)28(27(31)34)16-20-30(21-17-28)18-8-11-26(33)23-12-14-24(29)15-13-23/h4-6,9-10,12-15H,2-3,7-8,11,16-22H2,1H3
InChIKeyDGNKTCJDFITHNL-UHFFFAOYSA-N
XLogP5.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121348) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DGNKTCJDFITHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-2-3-7-19-31-22-32(25-9-5-4-6-10-25)28(27(31)34)16-20-30(21-17-28)18-8-11-26(33)23-12-14-24(29)15-13-23/h4-6,9-10,12-15H,2-3,7-8,11,16-22H2,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 465.61 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-pentyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).