1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one

C22H27NO2 — CID 161200064

IUPAC1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one
SMILESCc1cc2nc(CC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C
InChIInChI=1S/C22H27NO2/c1-12-3-20-21(4-13(12)2)25-22(23-20)11-18(24)10-19-16-6-14-5-15(8-16)9-17(19)7-14/h3-4,14-17,19H,5-11H2,1-2H3
InChIKeyDOWRIPVIZGLJNF-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.02
Rot. Bonds4

About 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one

1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one (PubChem CID 161200064) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one
PubChem CID161200064
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one
SMILESCc1cc2nc(CC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C
InChIInChI=1S/C22H27NO2/c1-12-3-20-21(4-13(12)2)25-22(23-20)11-18(24)10-19-16-6-14-5-15(8-16)9-17(19)7-14/h3-4,14-17,19H,5-11H2,1-2H3
InChIKeyDOWRIPVIZGLJNF-UHFFFAOYSA-N
XLogP5.02
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one?
The IUPAC name of 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one (CID 161200064) is 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one?
The canonical SMILES for 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one is Cc1cc2nc(CC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C.
What is the InChIKey of 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one?
The InChIKey is DOWRIPVIZGLJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-12-3-20-21(4-13(12)2)25-22(23-20)11-18(24)10-19-16-6-14-5-15(8-16)9-17(19)7-14/h3-4,14-17,19H,5-11H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one?
1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one has a molecular weight of 337.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one is sourced from PubChem (CID 161200064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).