4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C18H23N3O2 — CID 137090576

About 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137090576) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
• PubChem CID: 137090576
• Molecular Formula: C18H23N3O2
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.18
• IUPAC Name: 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
• SMILES: Cc1ccc(CN2CCOC[C@H](Cc3cc(=O)[nH]cn3)C2)cc1
• InChI: InChI=1S/C18H23N3O2/c1-14-2-4-15(5-3-14)10-21-6-7-23-12-16(11-21)8-17-9-18(22)20-13-19-17/h2-5,9,13,16H,6-8,10-12H2,1H3,(H,19,20,22)/t16-/m1/s1
• InChIKey: ROXFJCUCHJQHEG-MRXNPFEDSA-N
• XLogP: 1.77
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.40
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137090576) is 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is Cc1ccc(CN2CCOC[C@H](Cc3cc(=O)[nH]cn3)C2)cc1.

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

The InChIKey is ROXFJCUCHJQHEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-2-4-15(5-3-14)10-21-6-7-23-12-16(11-21)8-17-9-18(22)20-13-19-17/h2-5,9,13,16H,6-8,10-12H2,1H3,(H,19,20,22)/t16-/m1/s1.

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

4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 313.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137090576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).