(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H25N3O4 — CID 70711267

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C16H25N3O4/c1-12-14(13(2)23-17-12)15(20)19-7-8-22-11-16(21,10-19)9-18-5-3-4-6-18/h21H,3-11H2,1-2H3
InChIKeyJKUVNPZZNSCLKJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.59
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70711267) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70711267
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C16H25N3O4/c1-12-14(13(2)23-17-12)15(20)19-7-8-22-11-16(21,10-19)9-18-5-3-4-6-18/h21H,3-11H2,1-2H3
InChIKeyJKUVNPZZNSCLKJ-UHFFFAOYSA-N
XLogP0.59
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 70711267) is (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1noc(C)c1C(=O)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JKUVNPZZNSCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12-14(13(2)23-17-12)15(20)19-7-8-22-11-16(21,10-19)9-18-5-3-4-6-18/h21H,3-11H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 323.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70711267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).