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

C22H28N2O3 — CID 59361420

IUPAC2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1cccc(C(=O)N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-22(2)21(26)23(19-16-8-13-7-14(10-16)11-17(19)9-13)24(22)20(25)15-5-4-6-18(12-15)27-3/h4-6,12-14,16-17,19H,7-11H2,1-3H3
InChIKeyFLSJWIDNAUUKQM-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.50
Rot. Bonds3

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

2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 59361420) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one
PubChem CID59361420
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one
SMILESCOc1cccc(C(=O)N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-22(2)21(26)23(19-16-8-13-7-14(10-16)11-17(19)9-13)24(22)20(25)15-5-4-6-18(12-15)27-3/h4-6,12-14,16-17,19H,7-11H2,1-3H3
InChIKeyFLSJWIDNAUUKQM-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one (CID 59361420) is 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one is COc1cccc(C(=O)N2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1.
What is the InChIKey of 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is FLSJWIDNAUUKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2)21(26)23(19-16-8-13-7-14(10-16)11-17(19)9-13)24(22)20(25)15-5-4-6-18(12-15)27-3/h4-6,12-14,16-17,19H,7-11H2,1-3H3.
What are the key properties of 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 368.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(3-methoxybenzoyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).