3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one

C17H23ClN2O2 — CID 135087455

IUPAC3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1cccc(Cl)c1)C2
InChIInChI=1S/C17H23ClN2O2/c1-19-8-14-9-20(10-16(19)12-22-11-14)17(21)6-5-13-3-2-4-15(18)7-13/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyMRTITNMSBVXTAZ-ZBFHGGJFSA-N
MW322.84 g/mol
LogP2.06
Rot. Bonds3

About 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one

3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one (PubChem CID 135087455) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
PubChem CID135087455
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1cccc(Cl)c1)C2
InChIInChI=1S/C17H23ClN2O2/c1-19-8-14-9-20(10-16(19)12-22-11-14)17(21)6-5-13-3-2-4-15(18)7-13/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyMRTITNMSBVXTAZ-ZBFHGGJFSA-N
XLogP2.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 155915350
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
3-[(3R)-1-[3-(3-chlorophenyl)propanoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727672
3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586406

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one (CID 135087455) is 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one is CN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1cccc(Cl)c1)C2.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The InChIKey is MRTITNMSBVXTAZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-19-8-14-9-20(10-16(19)12-22-11-14)17(21)6-5-13-3-2-4-15(18)7-13/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one has a molecular weight of 322.84 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one is sourced from PubChem (CID 135087455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).