2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

C19H25ClN2O2 — CID 155509758

IUPAC2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)Cc3cccc(Cl)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H25ClN2O2/c1-21(2)10-15-16-11-22(12-19(16)7-6-17(15)24-19)18(23)9-13-4-3-5-14(20)8-13/h3-5,8,15-17H,6-7,9-12H2,1-2H3/t15-,16+,17+,19+/m0/s1
InChIKeyNAJASSSQZYKLTK-DODZYUBVSA-N
MW348.87 g/mol
LogP2.45
Rot. Bonds4

About 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (PubChem CID 155509758) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
PubChem CID155509758
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)Cc3cccc(Cl)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H25ClN2O2/c1-21(2)10-15-16-11-22(12-19(16)7-6-17(15)24-19)18(23)9-13-4-3-5-14(20)8-13/h3-5,8,15-17H,6-7,9-12H2,1-2H3/t15-,16+,17+,19+/m0/s1
InChIKeyNAJASSSQZYKLTK-DODZYUBVSA-N
XLogP2.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone with MolForge

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Related Compounds

1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
CID 154819710
(2,3-dichlorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone;formic acid
CID 163338129
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
CID 154820317
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(3,5-dimethylphenyl)propan-1-one;formic acid
CID 155938693
1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155497289
2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 164689640
(3-chloro-4-ethoxyphenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154817696
(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 154823684
[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 162636233
2-(3-chlorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156721

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (CID 155509758) is 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is CN(C)C[C@H]1[C@H]2CN(C(=O)Cc3cccc(Cl)c3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The InChIKey is NAJASSSQZYKLTK-DODZYUBVSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-21(2)10-15-16-11-22(12-19(16)7-6-17(15)24-19)18(23)9-13-4-3-5-14(20)8-13/h3-5,8,15-17H,6-7,9-12H2,1-2H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone has a molecular weight of 348.87 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is sourced from PubChem (CID 155509758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).