pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H18N4O2 — CID 95848103

About pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 95848103) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

• Compound Name: pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
• PubChem CID: 95848103
• Molecular Formula: C16H18N4O2
• Molecular Weight: 298.35 g/mol
• Exact Mass: 298.14
• IUPAC Name: pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
• SMILES: O=C(c1cccnc1)N1CCOC[C@H](Cc2ccncn2)C1
• InChI: InChI=1S/C16H18N4O2/c21-16(14-2-1-4-17-9-14)20-6-7-22-11-13(10-20)8-15-3-5-18-12-19-15/h1-5,9,12-13H,6-8,10-11H2/t13-/m1/s1
• InChIKey: QTVLCDOHAYFECB-CYBMUJFWSA-N
• XLogP: 1.20
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.35
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The IUPAC name of pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 95848103) is pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

What is the SMILES notation for pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The canonical SMILES for pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1cccnc1)N1CCOC[C@H](Cc2ccncn2)C1.

What is the InChIKey of pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The InChIKey is QTVLCDOHAYFECB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(14-2-1-4-17-9-14)20-6-7-22-11-13(10-20)8-15-3-5-18-12-19-15/h1-5,9,12-13H,6-8,10-11H2/t13-/m1/s1.

What are the key properties of pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?

pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 298.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 95848103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).