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

C18H22ClNO3 — CID 154819710

IUPAC3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H22ClNO3/c19-13-3-1-2-12(8-13)4-5-17(22)20-9-15-14(10-21)16-6-7-18(15,11-20)23-16/h1-3,8,14-16,21H,4-7,9-11H2/t14-,15+,16+,18+/m0/s1
InChIKeyCAIITVIKLVRJFI-BVIKNXMNSA-N
MW335.83 g/mol
LogP2.27
Rot. Bonds4

About 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

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 (PubChem CID 154819710) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
PubChem CID154819710
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H22ClNO3/c19-13-3-1-2-12(8-13)4-5-17(22)20-9-15-14(10-21)16-6-7-18(15,11-20)23-16/h1-3,8,14-16,21H,4-7,9-11H2/t14-,15+,16+,18+/m0/s1
InChIKeyCAIITVIKLVRJFI-BVIKNXMNSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
CID 154822305
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
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
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
CID 155915142
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
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 154820850
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
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 154823246
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
(5-chloro-2,3,4-trimethoxyphenyl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 162630978
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 154820760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1cccc(Cl)c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 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?
The InChIKey is CAIITVIKLVRJFI-BVIKNXMNSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-13-3-1-2-12(8-13)4-5-17(22)20-9-15-14(10-21)16-6-7-18(15,11-20)23-16/h1-3,8,14-16,21H,4-7,9-11H2/t14-,15+,16+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 335.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).