1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one

C27H35FN4O2 — CID 175679902

IUPAC1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one
SMILESCC(C)COc1ccc(C/N=C2\NC(=O)CC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H35FN4O2/c1-20(2)19-34-24-10-6-21(7-11-24)17-29-26-30-25(33)16-27(12-14-31(3)15-13-27)32(26)18-22-4-8-23(28)9-5-22/h4-11,20H,12-19H2,1-3H3,(H,29,30,33)
InChIKeyUVTYRYWWIOBQDR-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.20
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one

1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one (PubChem CID 175679902) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one
PubChem CID175679902
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one
SMILESCC(C)COc1ccc(C/N=C2\NC(=O)CC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H35FN4O2/c1-20(2)19-34-24-10-6-21(7-11-24)17-29-26-30-25(33)16-27(12-14-31(3)15-13-27)32(26)18-22-4-8-23(28)9-5-22/h4-11,20H,12-19H2,1-3H3,(H,29,30,33)
InChIKeyUVTYRYWWIOBQDR-UHFFFAOYSA-N
XLogP4.20
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one (CID 175679902) is 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one is CC(C)COc1ccc(C/N=C2\NC(=O)CC3(CCN(C)CC3)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one?
The InChIKey is UVTYRYWWIOBQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-20(2)19-34-24-10-6-21(7-11-24)17-29-26-30-25(33)16-27(12-14-31(3)15-13-27)32(26)18-22-4-8-23(28)9-5-22/h4-11,20H,12-19H2,1-3H3,(H,29,30,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one?
1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one has a molecular weight of 466.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-9-methyl-2-[[4-(2-methylpropoxy)phenyl]methylimino]-1,3,9-triazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 175679902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).