2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C27H27N3O2 — CID 124968328

IUPAC2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCOC[C@@H](Cc2nccn3cccc23)C1
InChIInChI=1S/C27H27N3O2/c31-27(26(22-8-3-1-4-9-22)23-10-5-2-6-11-23)30-16-17-32-20-21(19-30)18-24-25-12-7-14-29(25)15-13-28-24/h1-15,21,26H,16-20H2/t21-/m0/s1
InChIKeyJABCSNPXAUGIPJ-NRFANRHFSA-N
MW425.53 g/mol
LogP4.18
Rot. Bonds5

About 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 124968328) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID124968328
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCOC[C@@H](Cc2nccn3cccc23)C1
InChIInChI=1S/C27H27N3O2/c31-27(26(22-8-3-1-4-9-22)23-10-5-2-6-11-23)30-16-17-32-20-21(19-30)18-24-25-12-7-14-29(25)15-13-28-24/h1-15,21,26H,16-20H2/t21-/m0/s1
InChIKeyJABCSNPXAUGIPJ-NRFANRHFSA-N
XLogP4.18
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913
N-[2-methyl-1-oxo-1-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]-2-phenoxyacetamide
CID 110151433
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969217
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124959994
[2-(4-methoxyanilino)-3-pyridinyl]-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150967
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125014619

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 124968328) is 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCOC[C@@H](Cc2nccn3cccc23)C1.
What is the InChIKey of 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is JABCSNPXAUGIPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(26(22-8-3-1-4-9-22)23-10-5-2-6-11-23)30-16-17-32-20-21(19-30)18-24-25-12-7-14-29(25)15-13-28-24/h1-15,21,26H,16-20H2/t21-/m0/s1.
What are the key properties of 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 124968328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).