(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone

C19H22N6O3 — CID 97346113

IUPAC(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)n1
InChIInChI=1S/C19H22N6O3/c1-24-12-13(11-20-24)18-22-17(23-28-18)15-8-4-3-5-10-25(15)19(26)14-7-6-9-16(21-14)27-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3/t15-/m1/s1
InChIKeyMJIYBIUBJLKDCC-OAHLLOKOSA-N
MW382.42 g/mol
LogP2.63
Rot. Bonds4

About (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone

(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone (PubChem CID 97346113) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
PubChem CID97346113
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)n1
InChIInChI=1S/C19H22N6O3/c1-24-12-13(11-20-24)18-22-17(23-28-18)15-8-4-3-5-10-25(15)19(26)14-7-6-9-16(21-14)27-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3/t15-/m1/s1
InChIKeyMJIYBIUBJLKDCC-OAHLLOKOSA-N
XLogP2.63
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 75475289
(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97345421
N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698
N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127784082
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 75475086
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
6-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyridine-3-carboxamide
CID 97345604
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
CID 167859394

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The IUPAC name of (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone (CID 97346113) is (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone.
What is the SMILES notation for (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The canonical SMILES for (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone is COc1cccc(C(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)n1.
What is the InChIKey of (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The InChIKey is MJIYBIUBJLKDCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-24-12-13(11-20-24)18-22-17(23-28-18)15-8-4-3-5-10-25(15)19(26)14-7-6-9-16(21-14)27-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone has a molecular weight of 382.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone is sourced from PubChem (CID 97346113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).