(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H22N4O4 — CID 99991440

IUPAC(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)c(OC)n1
InChIInChI=1S/C17H22N4O4/c1-23-15-6-5-14(16(19-15)24-2)17(22)20-8-4-10-25-13(11-20)12-21-9-3-7-18-21/h3,5-7,9,13H,4,8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyVLJMRRJAAORYDH-ZDUSSCGKSA-N
MW346.39 g/mol
LogP1.23
Rot. Bonds5

About (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 99991440) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID99991440
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)c(OC)n1
InChIInChI=1S/C17H22N4O4/c1-23-15-6-5-14(16(19-15)24-2)17(22)20-8-4-10-25-13(11-20)12-21-9-3-7-18-21/h3,5-7,9,13H,4,8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyVLJMRRJAAORYDH-ZDUSSCGKSA-N
XLogP1.23
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[(2S)-2-(cyclohexylmethyl)morpholin-4-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 26396060
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97153764
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 72838567
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356
2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 86285054
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
(2,6-dimethoxy-3-pyridinyl)-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 126439973
(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 99991440) is (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is COc1ccc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)c(OC)n1.
What is the InChIKey of (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is VLJMRRJAAORYDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-23-15-6-5-14(16(19-15)24-2)17(22)20-8-4-10-25-13(11-20)12-21-9-3-7-18-21/h3,5-7,9,13H,4,8,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 346.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 99991440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).