[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H26N4O2 — CID 124961368

IUPAC[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C26H26N4O2/c31-26(25-4-2-1-3-23(25)17-29-10-9-28-19-29)30-11-12-32-18-21(16-30)13-20-5-6-22-7-8-27-15-24(22)14-20/h1-10,14-15,19,21H,11-13,16-18H2/t21-/m1/s1
InChIKeyHAZWRMGUQFUOFG-OAQYLSRUSA-N
MW426.52 g/mol
LogP3.81
Rot. Bonds5

About [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124961368) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124961368
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C26H26N4O2/c31-26(25-4-2-1-3-23(25)17-29-10-9-28-19-29)30-11-12-32-18-21(16-30)13-20-5-6-22-7-8-27-15-24(22)14-20/h1-10,14-15,19,21H,11-13,16-18H2/t21-/m1/s1
InChIKeyHAZWRMGUQFUOFG-OAQYLSRUSA-N
XLogP3.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454097
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095

Frequently Asked Questions

What is the IUPAC name of [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124961368) is [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccccc1Cn1ccnc1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1.
What is the InChIKey of [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is HAZWRMGUQFUOFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-26(25-4-2-1-3-23(25)17-29-10-9-28-19-29)30-11-12-32-18-21(16-30)13-20-5-6-22-7-8-27-15-24(22)14-20/h1-10,14-15,19,21H,11-13,16-18H2/t21-/m1/s1.
What are the key properties of [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 426.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124961368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).