(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C15H16ClN3O2 — CID 124617199

IUPAC(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCCC[C@H]1c1ncon1
InChIInChI=1S/C15H16ClN3O2/c16-12-6-4-5-11(9-12)15(20)19-8-3-1-2-7-13(19)14-17-10-21-18-14/h4-6,9-10,13H,1-3,7-8H2/t13-/m0/s1
InChIKeyIXDYHFGDWKROIK-ZDUSSCGKSA-N
MW305.76 g/mol
LogP3.48
Rot. Bonds2

About (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 124617199) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID124617199
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Name(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCCC[C@H]1c1ncon1
InChIInChI=1S/C15H16ClN3O2/c16-12-6-4-5-11(9-12)15(20)19-8-3-1-2-7-13(19)14-17-10-21-18-14/h4-6,9-10,13H,1-3,7-8H2/t13-/m0/s1
InChIKeyIXDYHFGDWKROIK-ZDUSSCGKSA-N
XLogP3.48
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 126766315
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175
(3-chlorophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 42760612
[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 167744573
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
5-[(2R)-1-(3-chlorobenzoyl)piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 100676115
(3-chlorophenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 5188678
[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone
CID 124617175
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 124617199) is (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCCCC[C@H]1c1ncon1.
What is the InChIKey of (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is IXDYHFGDWKROIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-12-6-4-5-11(9-12)15(20)19-8-3-1-2-7-13(19)14-17-10-21-18-14/h4-6,9-10,13H,1-3,7-8H2/t13-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 305.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 124617199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).