oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H23N3O3 — CID 118740088

IUPACoxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCOCC1)N1CCOCC(Cc2ncccn2)C1
InChIInChI=1S/C16H23N3O3/c20-16(14-2-7-21-8-3-14)19-6-9-22-12-13(11-19)10-15-17-4-1-5-18-15/h1,4-5,13-14H,2-3,6-12H2
InChIKeyJMRSUKVWGVKMHS-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.92
Rot. Bonds3

About oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 118740088) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID118740088
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameoxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCOCC1)N1CCOCC(Cc2ncccn2)C1
InChIInChI=1S/C16H23N3O3/c20-16(14-2-7-21-8-3-14)19-6-9-22-12-13(11-19)10-15-17-4-1-5-18-15/h1,4-5,13-14H,2-3,6-12H2
InChIKeyJMRSUKVWGVKMHS-UHFFFAOYSA-N
XLogP0.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 118740088) is oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(C1CCOCC1)N1CCOCC(Cc2ncccn2)C1.
What is the InChIKey of oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JMRSUKVWGVKMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-16(14-2-7-21-8-3-14)19-6-9-22-12-13(11-19)10-15-17-4-1-5-18-15/h1,4-5,13-14H,2-3,6-12H2.
What are the key properties of oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 305.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 118740088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).