1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride

C19H25ClN2O2 — CID 154901400

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
SMILESCc1cc(C)c2c(CC(=O)N3[C@H]4CCNC[C@@H]3CC4)coc2c1.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-12-7-13(2)19-14(11-23-17(19)8-12)9-18(22)21-15-3-4-16(21)10-20-6-5-15;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyYTIRYYGRQXVSJF-RCPFAERMSA-N
MW348.87 g/mol
LogP3.37
Rot. Bonds2

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride (PubChem CID 154901400) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
PubChem CID154901400
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
SMILESCc1cc(C)c2c(CC(=O)N3[C@H]4CCNC[C@@H]3CC4)coc2c1.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-12-7-13(2)19-14(11-23-17(19)8-12)9-18(22)21-15-3-4-16(21)10-20-6-5-15;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyYTIRYYGRQXVSJF-RCPFAERMSA-N
XLogP3.37
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride (CID 154901400) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride is Cc1cc(C)c2c(CC(=O)N3[C@H]4CCNC[C@@H]3CC4)coc2c1.Cl.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride?
The InChIKey is YTIRYYGRQXVSJF-RCPFAERMSA-N. The full InChI is InChI=1S/C19H24N2O2.ClH/c1-12-7-13(2)19-14(11-23-17(19)8-12)9-18(22)21-15-3-4-16(21)10-20-6-5-15;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 154901400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).