[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone

C24H34ClFN2O2 — CID 95333643

IUPAC[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C24H34ClFN2O2/c25-21-5-4-6-22(26)20(21)17-27-13-8-18(9-14-27)23-7-2-1-3-12-28(23)24(29)19-10-15-30-16-11-19/h4-6,18-19,23H,1-3,7-17H2/t23-/m1/s1
InChIKeyWLBJATSDSYOELI-HSZRJFAPSA-N
MW437.00 g/mol
LogP4.89
Rot. Bonds4

About [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone

[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 95333643) has the molecular formula C24H34ClFN2O2 and a molecular weight of 437.00 g/mol. Its IUPAC name is [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
PubChem CID95333643
Molecular FormulaC24H34ClFN2O2
Molecular Weight437.00 g/mol
Exact Mass436.23
IUPAC Name[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C24H34ClFN2O2/c25-21-5-4-6-22(26)20(21)17-27-13-8-18(9-14-27)23-7-2-1-3-12-28(23)24(29)19-10-15-30-16-11-19/h4-6,18-19,23H,1-3,7-17H2/t23-/m1/s1
InChIKeyWLBJATSDSYOELI-HSZRJFAPSA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.00
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1,3-dimethyl-6-[[4-[(2S)-1-(oxane-4-carbonyl)azepan-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 95346288
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155976184
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
[(2S)-2-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone
CID 95326568
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 45009865
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone (CID 95333643) is [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is WLBJATSDSYOELI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H34ClFN2O2/c25-21-5-4-6-22(26)20(21)17-27-13-8-18(9-14-27)23-7-2-1-3-12-28(23)24(29)19-10-15-30-16-11-19/h4-6,18-19,23H,1-3,7-17H2/t23-/m1/s1.
What are the key properties of [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone?
[(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 437.00 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]azepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 95333643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).