[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C20H22N6O3 — CID 134287053

IUPAC[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)CCO2)n1
InChIInChI=1S/C20H22N6O3/c1-15-6-7-17(26-21-8-9-22-26)16(14-15)20(27)24-10-11-25(29-13-12-24)18-4-3-5-19(23-18)28-2/h3-9,14H,10-13H2,1-2H3
InChIKeyKCAHLOKIFCPUCJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.87
Rot. Bonds4

About [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134287053) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134287053
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)CCO2)n1
InChIInChI=1S/C20H22N6O3/c1-15-6-7-17(26-21-8-9-22-26)16(14-15)20(27)24-10-11-25(29-13-12-24)18-4-3-5-19(23-18)28-2/h3-9,14H,10-13H2,1-2H3
InChIKeyKCAHLOKIFCPUCJ-UHFFFAOYSA-N
XLogP1.87
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
[2-(6-cyclopropylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 155084346
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432830
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
CID 143688626
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86270133
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134287053) is [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is COc1cccc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)CCO2)n1.
What is the InChIKey of [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KCAHLOKIFCPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-15-6-7-17(26-21-8-9-22-26)16(14-15)20(27)24-10-11-25(29-13-12-24)18-4-3-5-19(23-18)28-2/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 394.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134287053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).