2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone

C36H51ClFN3O3 — CID 22866243

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
SMILESCCOc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OCC
InChIInChI=1S/C36H51ClFN3O3/c1-3-43-33-14-13-28(25-34(33)44-4-2)36(18-24-39-22-15-29(16-23-39)40-19-7-5-8-20-40)17-6-9-21-41(27-36)35(42)26-30-31(37)11-10-12-32(30)38/h10-14,25,29H,3-9,15-24,26-27H2,1-2H3/t36-/m1/s1
InChIKeyQIPRDUZIBIHUCL-PSXMRANNSA-N
MW628.27 g/mol
LogP7.11
Rot. Bonds11

About 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone (PubChem CID 22866243) has the molecular formula C36H51ClFN3O3 and a molecular weight of 628.27 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
PubChem CID22866243
Molecular FormulaC36H51ClFN3O3
Molecular Weight628.27 g/mol
Exact Mass627.36
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
SMILESCCOc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OCC
InChIInChI=1S/C36H51ClFN3O3/c1-3-43-33-14-13-28(25-34(33)44-4-2)36(18-24-39-22-15-29(16-23-39)40-19-7-5-8-20-40)17-6-9-21-41(27-36)35(42)26-30-31(37)11-10-12-32(30)38/h10-14,25,29H,3-9,15-24,26-27H2,1-2H3/t36-/m1/s1
InChIKeyQIPRDUZIBIHUCL-PSXMRANNSA-N
XLogP7.11
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.27
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone (CID 22866243) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone is CCOc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OCC.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?
The InChIKey is QIPRDUZIBIHUCL-PSXMRANNSA-N. The full InChI is InChI=1S/C36H51ClFN3O3/c1-3-43-33-14-13-28(25-34(33)44-4-2)36(18-24-39-22-15-29(16-23-39)40-19-7-5-8-20-40)17-6-9-21-41(27-36)35(42)26-30-31(37)11-10-12-32(30)38/h10-14,25,29H,3-9,15-24,26-27H2,1-2H3/t36-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone has a molecular weight of 628.27 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone is sourced from PubChem (CID 22866243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).