[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

C20H27N3O4 — CID 155992805

IUPAC[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)(COc3ccccc3C)C2)n[nH]1
InChIInChI=1S/C20H27N3O4/c1-3-6-16-11-17(22-21-16)19(24)23-9-10-26-13-20(25,12-23)14-27-18-8-5-4-7-15(18)2/h4-5,7-8,11,25H,3,6,9-10,12-14H2,1-2H3,(H,21,22)
InChIKeyWFLVEXLSSKJTLU-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.95
Rot. Bonds6

About [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 155992805) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID155992805
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)(COc3ccccc3C)C2)n[nH]1
InChIInChI=1S/C20H27N3O4/c1-3-6-16-11-17(22-21-16)19(24)23-9-10-26-13-20(25,12-23)14-27-18-8-5-4-7-15(18)2/h4-5,7-8,11,25H,3,6,9-10,12-14H2,1-2H3,(H,21,22)
InChIKeyWFLVEXLSSKJTLU-UHFFFAOYSA-N
XLogP1.95
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 132764680
(2,5-dimethyl-1,3-thiazol-4-yl)-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methanone
CID 155992819
1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132765216
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
CID 132764545
3-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948174
N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
CID 124939684
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
CID 110118785
4-(1-ethylpiperidin-4-yl)-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777404
4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132765235
[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 46964948
(2-fluorophenyl)-[6-hydroxy-6-(phenoxymethyl)-1,4-oxazepan-4-yl]methanone
CID 132770536
4-(5-propyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239685

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 155992805) is [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2CCOCC(O)(COc3ccccc3C)C2)n[nH]1.
What is the InChIKey of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is WFLVEXLSSKJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-6-16-11-17(22-21-16)19(24)23-9-10-26-13-20(25,12-23)14-27-18-8-5-4-7-15(18)2/h4-5,7-8,11,25H,3,6,9-10,12-14H2,1-2H3,(H,21,22).
What are the key properties of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 373.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 155992805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).