[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

C27H28N4O2 — CID 124964632

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124964632) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
• PubChem CID: 124964632
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
• SMILES: Cc1nccn1Cc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1
• InChI: InChI=1S/C27H28N4O2/c1-20-28-11-12-30(20)17-21-5-2-7-24(15-21)27(32)31-13-14-33-19-22(18-31)16-23-6-3-9-26-25(23)8-4-10-29-26/h2-12,15,22H,13-14,16-19H2,1H3/t22-/m1/s1
• InChIKey: HYRMOUFFLNOIIG-JOCHJYFZSA-N
• XLogP: 4.12
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124964632) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nccn1Cc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1.

What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?

The InChIKey is HYRMOUFFLNOIIG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-20-28-11-12-30(20)17-21-5-2-7-24(15-21)27(32)31-13-14-33-19-22(18-31)16-23-6-3-9-26-25(23)8-4-10-29-26/h2-12,15,22H,13-14,16-19H2,1H3/t22-/m1/s1.

What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124964632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).