(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

C18H22N2O4 — CID 126840056

IUPAC(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2cc(-c3cccc(O)c3)on2)C1
InChIInChI=1S/C18H22N2O4/c1-18(2)10-14(22)6-7-20(11-18)17(23)15-9-16(24-19-15)12-4-3-5-13(21)8-12/h3-5,8-9,14,21-22H,6-7,10-11H2,1-2H3
InChIKeyYYVWKFDMKXKQEG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.67
Rot. Bonds2

About (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone

(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 126840056) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID126840056
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2cc(-c3cccc(O)c3)on2)C1
InChIInChI=1S/C18H22N2O4/c1-18(2)10-14(22)6-7-20(11-18)17(23)15-9-16(24-19-15)12-4-3-5-13(21)8-12/h3-5,8-9,14,21-22H,6-7,10-11H2,1-2H3
InChIKeyYYVWKFDMKXKQEG-UHFFFAOYSA-N
XLogP2.67
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone (CID 126840056) is (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is CC1(C)CC(O)CCN(C(=O)c2cc(-c3cccc(O)c3)on2)C1.
What is the InChIKey of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is YYVWKFDMKXKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)10-14(22)6-7-20(11-18)17(23)15-9-16(24-19-15)12-4-3-5-13(21)8-12/h3-5,8-9,14,21-22H,6-7,10-11H2,1-2H3.
What are the key properties of (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone?
(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 330.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 126840056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).