3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one

C16H12INO2 — CID 57343484

IUPAC3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one
SMILESCN1C(=[16O])C(I)=C(c2ccccc2)C12C=CC(=[18O])C=C2
InChIInChI=1S/C16H12INO2/c1-18-15(20)14(17)13(11-5-3-2-4-6-11)16(18)9-7-12(19)8-10-16/h2-10H,1H3/i19+2,20+0
InChIKeyBTPCSFAWMOBUEI-OBDMGPPDSA-N
MW379.18 g/mol
LogP2.74
Rot. Bonds1

About 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one

3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one (PubChem CID 57343484) has the molecular formula C16H12INO2 and a molecular weight of 379.18 g/mol. Its IUPAC name is 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one.

Molecular Properties

Compound Name3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one
PubChem CID57343484
Molecular FormulaC16H12INO2
Molecular Weight379.18 g/mol
Exact Mass379.00
IUPAC Name3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one
SMILESCN1C(=[16O])C(I)=C(c2ccccc2)C12C=CC(=[18O])C=C2
InChIInChI=1S/C16H12INO2/c1-18-15(20)14(17)13(11-5-3-2-4-6-11)16(18)9-7-12(19)8-10-16/h2-10H,1H3/i19+2,20+0
InChIKeyBTPCSFAWMOBUEI-OBDMGPPDSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)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 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one?
The IUPAC name of 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one (CID 57343484) is 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one.
What is the SMILES notation for 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one?
The canonical SMILES for 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one is CN1C(=[16O])C(I)=C(c2ccccc2)C12C=CC(=[18O])C=C2.
What is the InChIKey of 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one?
The InChIKey is BTPCSFAWMOBUEI-OBDMGPPDSA-N. The full InChI is InChI=1S/C16H12INO2/c1-18-15(20)14(17)13(11-5-3-2-4-6-11)16(18)9-7-12(19)8-10-16/h2-10H,1H3/i19+2,20+0.
What are the key properties of 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one?
3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one has a molecular weight of 379.18 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-di(16O,18O)one is sourced from PubChem (CID 57343484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).