(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

C18H22ClFN2O2 — CID 154816001

IUPAC(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)c3ccc(F)cc3Cl)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H22ClFN2O2/c1-21(2)8-13-14-9-22(10-18(14)6-5-16(13)24-18)17(23)12-4-3-11(20)7-15(12)19/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3/t13-,14+,16+,18+/m0/s1
InChIKeyDJGZIMXTTZJAMZ-GARXJVFOSA-N
MW352.84 g/mol
LogP2.66
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (PubChem CID 154816001) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
PubChem CID154816001
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)c3ccc(F)cc3Cl)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H22ClFN2O2/c1-21(2)8-13-14-9-22(10-18(14)6-5-16(13)24-18)17(23)12-4-3-11(20)7-15(12)19/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3/t13-,14+,16+,18+/m0/s1
InChIKeyDJGZIMXTTZJAMZ-GARXJVFOSA-N
XLogP2.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone with MolForge

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Related Compounds

[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
(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
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid
CID 163334271
(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
1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid
CID 171317141
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
(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-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 154823684
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
(2-amino-1,3-thiazol-4-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163307919
(2-amino-1,3-thiazol-5-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 164698357
[(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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The IUPAC name of (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) is (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is CN(C)C[C@H]1[C@H]2CN(C(=O)c3ccc(F)cc3Cl)C[C@]23CC[C@H]1O3.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The InChIKey is DJGZIMXTTZJAMZ-GARXJVFOSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-21(2)8-13-14-9-22(10-18(14)6-5-16(13)24-18)17(23)12-4-3-11(20)7-15(12)19/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3/t13-,14+,16+,18+/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone has a molecular weight of 352.84 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is sourced from PubChem (CID 154816001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).