1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one

C21H26FNO — CID 46185614

IUPAC1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccccc1F
InChIInChI=1S/C21H26FNO/c1-21(2)19(16-5-3-4-6-17(16)22)23(20(21)24)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18-19H,7-11H2,1-2H3
InChIKeyAPHYKLUGCDXSNX-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.56
Rot. Bonds2

About 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one

1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46185614) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one
PubChem CID46185614
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccccc1F
InChIInChI=1S/C21H26FNO/c1-21(2)19(16-5-3-4-6-17(16)22)23(20(21)24)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18-19H,7-11H2,1-2H3
InChIKeyAPHYKLUGCDXSNX-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.56
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-(2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one (CID 46185614) is 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccccc1F.
What is the InChIKey of 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is APHYKLUGCDXSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-21(2)19(16-5-3-4-6-17(16)22)23(20(21)24)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18-19H,7-11H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 327.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(2-fluorophenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46185614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).