1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone

C17H18N2O2 — CID 118580449

IUPAC1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1C[C@H]2CN3CC[C@H]2[C@H]1C3
InChIInChI=1S/C17H18N2O2/c20-17(16-7-11-3-1-2-4-15(11)21-16)19-9-12-8-18-6-5-13(12)14(19)10-18/h1-4,7,12-14H,5-6,8-10H2/t12-,13-,14-/m1/s1
InChIKeyPZQABDLBUVBBRE-MGPQQGTHSA-N
MW282.34 g/mol
LogP2.21
Rot. Bonds1

About 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone

1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone (PubChem CID 118580449) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
PubChem CID118580449
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1C[C@H]2CN3CC[C@H]2[C@H]1C3
InChIInChI=1S/C17H18N2O2/c20-17(16-7-11-3-1-2-4-15(11)21-16)19-9-12-8-18-6-5-13(12)14(19)10-18/h1-4,7,12-14H,5-6,8-10H2/t12-,13-,14-/m1/s1
InChIKeyPZQABDLBUVBBRE-MGPQQGTHSA-N
XLogP2.21
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone (CID 118580449) is 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone is O=C(c1cc2ccccc2o1)N1C[C@H]2CN3CC[C@H]2[C@H]1C3.
What is the InChIKey of 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
The InChIKey is PZQABDLBUVBBRE-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(16-7-11-3-1-2-4-15(11)21-16)19-9-12-8-18-6-5-13(12)14(19)10-18/h1-4,7,12-14H,5-6,8-10H2/t12-,13-,14-/m1/s1.
What are the key properties of 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone?
1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone has a molecular weight of 282.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone is sourced from PubChem (CID 118580449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).