[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride

C19H23ClN2O2 — CID 154900493

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-c2cccc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)c2)o1.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-13-5-8-18(23-13)14-3-2-4-15(11-14)19(22)21-16-6-7-17(21)12-20-10-9-16;/h2-5,8,11,16-17,20H,6-7,9-10,12H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyHSRAXQLKJRCWNL-PPPUBMIESA-N
MW346.86 g/mol
LogP3.64
Rot. Bonds2

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride (PubChem CID 154900493) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride
PubChem CID154900493
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccc(-c2cccc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)c2)o1.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-13-5-8-18(23-13)14-3-2-4-15(11-14)19(22)21-16-6-7-17(21)12-20-10-9-16;/h2-5,8,11,16-17,20H,6-7,9-10,12H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyHSRAXQLKJRCWNL-PPPUBMIESA-N
XLogP3.64
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 133122860
3,9-diazabicyclo[4.2.1]nonan-9-yl-(3-methylfuran-2-yl)methanone
CID 75595619
2,2-dimethyl-1-[3-(5-methylfuran-2-yl)phenyl]propan-1-one
CID 121354882
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 72858986
3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
CID 70710666
[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 133120064
2-methyl-9-[3-(5-methylfuran-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72861143
[3-(5-methylfuran-2-yl)phenyl]-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70744122
1-[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 70756934
N-methyl-4-(5-methylfuran-2-yl)-N-piperidin-4-ylbenzamide;hydrochloride
CID 154900847
(5-chloro-3-phenyl-1H-indol-2-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone;hydrochloride
CID 154893872
1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone
CID 133127375

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride (CID 154900493) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride is Cc1ccc(-c2cccc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)c2)o1.Cl.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is HSRAXQLKJRCWNL-PPPUBMIESA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c1-13-5-8-18(23-13)14-3-2-4-15(11-14)19(22)21-16-6-7-17(21)12-20-10-9-16;/h2-5,8,11,16-17,20H,6-7,9-10,12H2,1H3;1H/t16-,17+;/m1./s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[3-(5-methylfuran-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 154900493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).