1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one

C24H30BrNO — CID 46183170

IUPAC1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrNO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20-21H,7-13H2,1-2H3
InChIKeySJWKVQYQKSAWPZ-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.54
Rot. Bonds3

About 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one (PubChem CID 46183170) has the molecular formula C24H30BrNO and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one
PubChem CID46183170
Molecular FormulaC24H30BrNO
Molecular Weight428.41 g/mol
Exact Mass427.15
IUPAC Name1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrNO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20-21H,7-13H2,1-2H3
InChIKeySJWKVQYQKSAWPZ-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one (CID 46183170) is 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one?
The InChIKey is SJWKVQYQKSAWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO/c1-23(2)21(24(7-8-24)18-3-5-19(25)6-4-18)26(22(23)27)20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20-21H,7-13H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one has a molecular weight of 428.41 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[1-(4-bromophenyl)cyclopropyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46183170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).