2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

C16H20ClFN2O2 — CID 155916715

IUPAC2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H20ClFN2O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)4-11-2-13(17)5-14(18)3-11/h2-3,5,12,15H,4,6-10H2,1H3/t12-,15-/m0/s1
InChIKeyDFVDYHHITKLCJP-WFASDCNBSA-N
MW326.80 g/mol
LogP1.81
Rot. Bonds2

About 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (PubChem CID 155916715) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
PubChem CID155916715
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H20ClFN2O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)4-11-2-13(17)5-14(18)3-11/h2-3,5,12,15H,4,6-10H2,1H3/t12-,15-/m0/s1
InChIKeyDFVDYHHITKLCJP-WFASDCNBSA-N
XLogP1.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone with MolForge

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Related Compounds

(1S,5S)-N-(4-fluorophenyl)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carboxamide
CID 155916622
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
CID 135097085
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135114395
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 135106237
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (CID 155916715) is 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cc1cc(F)cc(Cl)c1)C2.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The InChIKey is DFVDYHHITKLCJP-WFASDCNBSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)4-11-2-13(17)5-14(18)3-11/h2-3,5,12,15H,4,6-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone has a molecular weight of 326.80 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is sourced from PubChem (CID 155916715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).