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

C17H27N3O4 — CID 70771089

IUPAC[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)no1
InChIInChI=1S/C17H27N3O4/c1-2-5-14-10-15(18-24-14)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3
InChIKeyYQLOEWWVWWEHIY-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.93
Rot. Bonds5

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

[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 70771089) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID70771089
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)no1
InChIInChI=1S/C17H27N3O4/c1-2-5-14-10-15(18-24-14)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3
InChIKeyYQLOEWWVWWEHIY-UHFFFAOYSA-N
XLogP0.93
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 70771089) is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)no1.
What is the InChIKey of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is YQLOEWWVWWEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-2-5-14-10-15(18-24-14)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3.
What are the key properties of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 337.42 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70771089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).