2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one

C21H25IN2O2 — CID 59361495

IUPAC2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1I
InChIInChI=1S/C21H25IN2O2/c1-21(2)20(26)23(24(21)19(25)16-5-3-4-6-17(16)22)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3
InChIKeyLCZLPIXLFMBVFD-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.09
Rot. Bonds2

About 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one

2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 59361495) has the molecular formula C21H25IN2O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one
PubChem CID59361495
Molecular FormulaC21H25IN2O2
Molecular Weight464.35 g/mol
Exact Mass464.10
IUPAC Name2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1I
InChIInChI=1S/C21H25IN2O2/c1-21(2)20(26)23(24(21)19(25)16-5-3-4-6-17(16)22)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3
InChIKeyLCZLPIXLFMBVFD-UHFFFAOYSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one (CID 59361495) is 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1C(=O)c1ccccc1I.
What is the InChIKey of 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is LCZLPIXLFMBVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN2O2/c1-21(2)20(26)23(24(21)19(25)16-5-3-4-6-17(16)22)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 464.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).