4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C17H26N4O3 — CID 137032303

About 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137032303) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
• PubChem CID: 137032303
• Molecular Formula: C17H26N4O3
• Molecular Weight: 334.42 g/mol
• Exact Mass: 334.20
• IUPAC Name: 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
• SMILES: O=C(CN1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c22-16-9-15(18-13-19-16)8-14-10-20(6-7-24-12-14)11-17(23)21-4-2-1-3-5-21/h9,13-14H,1-8,10-12H2,(H,18,19,22)/t14-/m1/s1
• InChIKey: SZDQMBXOSCGXBR-CQSZACIVSA-N
• XLogP: 0.27
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.42
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137032303) is 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=C(CN1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1)N1CCCCC1.

What is the InChIKey of 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?

The InChIKey is SZDQMBXOSCGXBR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O3/c22-16-9-15(18-13-19-16)8-14-10-20(6-7-24-12-14)11-17(23)21-4-2-1-3-5-21/h9,13-14H,1-8,10-12H2,(H,18,19,22)/t14-/m1/s1.

What are the key properties of 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?

4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 334.42 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137032303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).