(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C20H25NO2 — CID 84577181

IUPAC(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)oc2c1
InChIInChI=1S/C20H25NO2/c1-13-5-6-14-8-17(23-16(14)7-13)18(22)21-12-20(4)10-15(21)9-19(2,3)11-20/h5-8,15H,9-12H2,1-4H3
InChIKeySAIZPAXGRZDYMI-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.78
Rot. Bonds1

About (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 84577181) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID84577181
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)oc2c1
InChIInChI=1S/C20H25NO2/c1-13-5-6-14-8-17(23-16(14)7-13)18(22)21-12-20(4)10-15(21)9-19(2,3)11-20/h5-8,15H,9-12H2,1-4H3
InChIKeySAIZPAXGRZDYMI-UHFFFAOYSA-N
XLogP4.78
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 84577181) is (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)oc2c1.
What is the InChIKey of (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is SAIZPAXGRZDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-13-5-6-14-8-17(23-16(14)7-13)18(22)21-12-20(4)10-15(21)9-19(2,3)11-20/h5-8,15H,9-12H2,1-4H3.
What are the key properties of (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 311.43 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-benzofuran-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 84577181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).