[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C18H19ClN2O2 — CID 95629458

IUPAC[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCCCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O2/c19-15-10-8-14(9-11-15)16-6-2-1-4-12-20(16)18(22)17-7-3-5-13-21(17)23/h3,5,7-11,13,16H,1-2,4,6,12H2/t16-/m1/s1
InChIKeyYGLDNBORSALRHC-MRXNPFEDSA-N
MW330.81 g/mol
LogP3.73
Rot. Bonds2

About [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 95629458) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID95629458
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCCCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O2/c19-15-10-8-14(9-11-15)16-6-2-1-4-12-20(16)18(22)17-7-3-5-13-21(17)23/h3,5,7-11,13,16H,1-2,4,6,12H2/t16-/m1/s1
InChIKeyYGLDNBORSALRHC-MRXNPFEDSA-N
XLogP3.73
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 154843204
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
6-[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 164643258
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 94045090
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
(5-chlorofuran-2-yl)-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51935584
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 32820227
5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 166391654

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 95629458) is [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is O=C(c1cccc[n+]1[O-])N1CCCCC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is YGLDNBORSALRHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-15-10-8-14(9-11-15)16-6-2-1-4-12-20(16)18(22)17-7-3-5-13-21(17)23/h3,5,7-11,13,16H,1-2,4,6,12H2/t16-/m1/s1.
What are the key properties of [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 330.81 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 95629458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).