4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one

C21H24Cl2FNO — CID 67207000

IUPAC4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2FNO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13+,17?,18?,21?
InChIKeyXPTGQBXLAWEJQG-BBWKSMMRSA-N
MW396.33 g/mol
LogP5.82
Rot. Bonds2

About 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one

4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one (PubChem CID 67207000) has the molecular formula C21H24Cl2FNO and a molecular weight of 396.33 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one
PubChem CID67207000
Molecular FormulaC21H24Cl2FNO
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Name4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2FNO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13+,17?,18?,21?
InChIKeyXPTGQBXLAWEJQG-BBWKSMMRSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one (CID 67207000) is 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one?
The InChIKey is XPTGQBXLAWEJQG-BBWKSMMRSA-N. The full InChI is InChI=1S/C21H24Cl2FNO/c1-20(2)18(14-4-3-5-15(22)16(14)23)25(19(20)26)17-12-6-11-7-13(17)10-21(24,8-11)9-12/h3-5,11-13,17-18H,6-10H2,1-2H3/t11?,12-,13+,17?,18?,21?.
What are the key properties of 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one?
4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one has a molecular weight of 396.33 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-1-[(1S,3R)-5-fluoro-2-adamantyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 67207000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).