[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone

C28H30N6O — CID 129454097

IUPAC[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1
InChIInChI=1S/C28H30N6O/c35-28(27-9-5-4-8-25(27)21-33-13-12-30-22-33)34-15-14-32(18-23-6-2-1-3-7-23)19-24(20-34)16-26-17-29-10-11-31-26/h1-13,17,22,24H,14-16,18-21H2/t24-/m1/s1
InChIKeyCTUHTMZWQDYKIA-XMMPIXPASA-N
MW466.59 g/mol
LogP3.54
Rot. Bonds7

About [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone

[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 129454097) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID129454097
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1
InChIInChI=1S/C28H30N6O/c35-28(27-9-5-4-8-25(27)21-33-13-12-30-22-33)34-15-14-32(18-23-6-2-1-3-7-23)19-24(20-34)16-26-17-29-10-11-31-26/h1-13,17,22,24H,14-16,18-21H2/t24-/m1/s1
InChIKeyCTUHTMZWQDYKIA-XMMPIXPASA-N
XLogP3.54
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
CID 110151805
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961368
[2-(imidazol-1-ylmethyl)phenyl]-[3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 110149181
2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 124969639
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 129456330
3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 124999469
[2-(imidazol-1-ylmethyl)phenyl]-[3-(quinolin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 110149187
N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95815469
[2-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150630
[(3S)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454307
[3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 132772994

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone (CID 129454097) is [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1ccnc1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1.
What is the InChIKey of [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is CTUHTMZWQDYKIA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N6O/c35-28(27-9-5-4-8-25(27)21-33-13-12-30-22-33)34-15-14-32(18-23-6-2-1-3-7-23)19-24(20-34)16-26-17-29-10-11-31-26/h1-13,17,22,24H,14-16,18-21H2/t24-/m1/s1.
What are the key properties of [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 466.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129454097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).