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

C23H31NO3 — CID 46184840

IUPAC1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1OC
InChIInChI=1S/C23H31NO3/c1-23(2)21(17-6-5-7-18(26-3)20(17)27-4)24(22(23)25)19-15-9-13-8-14(11-15)12-16(19)10-13/h5-7,13-16,19,21H,8-12H2,1-4H3
InChIKeyIQLJQBVOEBBFDS-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.44
Rot. Bonds4

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

1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 46184840) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID46184840
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1OC
InChIInChI=1S/C23H31NO3/c1-23(2)21(17-6-5-7-18(26-3)20(17)27-4)24(22(23)25)19-15-9-13-8-14(11-15)12-16(19)10-13/h5-7,13-16,19,21H,8-12H2,1-4H3
InChIKeyIQLJQBVOEBBFDS-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one (CID 46184840) is 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one is COc1cccc(C2N(C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)c1OC.
What is the InChIKey of 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is IQLJQBVOEBBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2)21(17-6-5-7-18(26-3)20(17)27-4)24(22(23)25)19-15-9-13-8-14(11-15)12-16(19)10-13/h5-7,13-16,19,21H,8-12H2,1-4H3.
What are the key properties of 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 369.51 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 46184840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).