1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea

C18H22N4O3 — CID 71874137

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1ccc(-c2nnco2)cc1NC(=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H22N4O3/c1-10-4-5-11(16-22-19-9-25-16)8-13(10)20-17(23)21-14-12-6-7-24-15(12)18(14,2)3/h4-5,8-9,12,14-15H,6-7H2,1-3H3,(H2,20,21,23)
InChIKeyBRHVFCCPUDGYDL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.98
Rot. Bonds3

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 71874137) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID71874137
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESCc1ccc(-c2nnco2)cc1NC(=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H22N4O3/c1-10-4-5-11(16-22-19-9-25-16)8-13(10)20-17(23)21-14-12-6-7-24-15(12)18(14,2)3/h4-5,8-9,12,14-15H,6-7H2,1-3H3,(H2,20,21,23)
InChIKeyBRHVFCCPUDGYDL-UHFFFAOYSA-N
XLogP2.98
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea (CID 71874137) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea is Cc1ccc(-c2nnco2)cc1NC(=O)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is BRHVFCCPUDGYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-10-4-5-11(16-22-19-9-25-16)8-13(10)20-17(23)21-14-12-6-7-24-15(12)18(14,2)3/h4-5,8-9,12,14-15H,6-7H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 71874137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).