[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

C26H27N3O3 — CID 124961912

IUPAC[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)c2)n1
InChIInChI=1S/C26H27N3O3/c1-18-12-19(2)29(27-18)24-5-3-4-23(15-24)26(30)28-9-11-31-17-21(16-28)13-20-6-7-22-8-10-32-25(22)14-20/h3-8,10,12,14-15,21H,9,11,13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyHFDBLYCMIXOIFO-OAQYLSRUSA-N
MW429.52 g/mol
LogP4.57
Rot. Bonds4

About [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 124961912) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
PubChem CID124961912
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)c2)n1
InChIInChI=1S/C26H27N3O3/c1-18-12-19(2)29(27-18)24-5-3-4-23(15-24)26(30)28-9-11-31-17-21(16-28)13-20-6-7-22-8-10-32-25(22)14-20/h3-8,10,12,14-15,21H,9,11,13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyHFDBLYCMIXOIFO-OAQYLSRUSA-N
XLogP4.57
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149173
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 132767555
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 129458227
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 124961912) is [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccoc5c4)C3)c2)n1.
What is the InChIKey of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The InChIKey is HFDBLYCMIXOIFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-12-19(2)29(27-18)24-5-3-4-23(15-24)26(30)28-9-11-31-17-21(16-28)13-20-6-7-22-8-10-32-25(22)14-20/h3-8,10,12,14-15,21H,9,11,13,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 429.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124961912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).