4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one

C27H33FN4O2 — CID 137298870

IUPAC4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C27H33FN4O2/c1-34-24-10-5-9-23(17-24)32-26(33)30-25(29-22-7-3-2-4-8-22)27(32)15-6-16-31(19-27)18-20-11-13-21(28)14-12-20/h5,9-14,17,22H,2-4,6-8,15-16,18-19H2,1H3,(H,29,30,33)
InChIKeyBBUSLQDMWBSBFC-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.13
Rot. Bonds5

About 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298870) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298870
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C27H33FN4O2/c1-34-24-10-5-9-23(17-24)32-26(33)30-25(29-22-7-3-2-4-8-22)27(32)15-6-16-31(19-27)18-20-11-13-21(28)14-12-20/h5,9-14,17,22H,2-4,6-8,15-16,18-19H2,1H3,(H,29,30,33)
InChIKeyBBUSLQDMWBSBFC-UHFFFAOYSA-N
XLogP5.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298870) is 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one is COc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCCN(Cc2ccc(F)cc2)C3)c1.
What is the InChIKey of 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is BBUSLQDMWBSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-34-24-10-5-9-23(17-24)32-26(33)30-25(29-22-7-3-2-4-8-22)27(32)15-6-16-31(19-27)18-20-11-13-21(28)14-12-20/h5,9-14,17,22H,2-4,6-8,15-16,18-19H2,1H3,(H,29,30,33).
What are the key properties of 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 464.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-9-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).