1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one

C22H28FNO2 — CID 46185615

IUPAC1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(F)c1
InChIInChI=1S/C22H28FNO2/c1-22(2)20(17-5-4-16(26-3)11-18(17)23)24(21(22)25)19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19-20H,6-10H2,1-3H3
InChIKeyONSRADJHJNHXRV-UHFFFAOYSA-N
MW357.47 g/mol
LogP4.57
Rot. Bonds3

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

1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46185615) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID46185615
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(F)c1
InChIInChI=1S/C22H28FNO2/c1-22(2)20(17-5-4-16(26-3)11-18(17)23)24(21(22)25)19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19-20H,6-10H2,1-3H3
InChIKeyONSRADJHJNHXRV-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one (CID 46185615) is 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one is COc1ccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c(F)c1.
What is the InChIKey of 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is ONSRADJHJNHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-22(2)20(17-5-4-16(26-3)11-18(17)23)24(21(22)25)19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19-20H,6-10H2,1-3H3.
What are the key properties of 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 357.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46185615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).