1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone

C14H19ClN2O — CID 95804799

IUPAC1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H19ClN2O/c1-11(18)17-7-2-3-12(6-8-17)9-13-4-5-14(15)16-10-13/h4-5,10,12H,2-3,6-9H2,1H3/t12-/m1/s1
InChIKeyVKSQMHRSCDXEJX-GFCCVEGCSA-N
MW266.77 g/mol
LogP2.93
Rot. Bonds2

About 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone

1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone (PubChem CID 95804799) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
PubChem CID95804799
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H19ClN2O/c1-11(18)17-7-2-3-12(6-8-17)9-13-4-5-14(15)16-10-13/h4-5,10,12H,2-3,6-9H2,1H3/t12-/m1/s1
InChIKeyVKSQMHRSCDXEJX-GFCCVEGCSA-N
XLogP2.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95804473
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
CID 66510068
1-[(2R)-2-[2-(6-chloro-3-pyridinyl)ethyl]pyrrolidin-1-yl]ethanone
CID 95804801
1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 66509839
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124958196
1-[(3R)-3-[[6-(4-methoxyphenyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95821000
1-[(3R)-3-[[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124964101
3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
CID 18759786
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124994449
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
1-[(3S)-3-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95804488
1-[(3S)-3-[[6-(2-propylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124958306

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone (CID 95804799) is 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone is CC(=O)N1CCC[C@@H](Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone?
The InChIKey is VKSQMHRSCDXEJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-11(18)17-7-2-3-12(6-8-17)9-13-4-5-14(15)16-10-13/h4-5,10,12H,2-3,6-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone?
1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone has a molecular weight of 266.77 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 95804799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).