[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H31N3O3 — CID 125006077

IUPAC[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-20-4-6-22(7-5-20)26(8-14-31-15-9-26)25(30)29-13-16-32-19-21(18-29)17-23-24-3-2-11-28(24)12-10-27-23/h2-7,10-12,21H,8-9,13-19H2,1H3/t21-/m0/s1
InChIKeyUDOPTVGKCATAFX-NRFANRHFSA-N
MW433.55 g/mol
LogP3.41
Rot. Bonds4

About [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125006077) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125006077
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)CCOCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-20-4-6-22(7-5-20)26(8-14-31-15-9-26)25(30)29-13-16-32-19-21(18-29)17-23-24-3-2-11-28(24)12-10-27-23/h2-7,10-12,21H,8-9,13-19H2,1H3/t21-/m0/s1
InChIKeyUDOPTVGKCATAFX-NRFANRHFSA-N
XLogP3.41
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913
pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
[(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
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
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-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125006077) is [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)CCOCC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is UDOPTVGKCATAFX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-20-4-6-22(7-5-20)26(8-14-31-15-9-26)25(30)29-13-16-32-19-21(18-29)17-23-24-3-2-11-28(24)12-10-27-23/h2-7,10-12,21H,8-9,13-19H2,1H3/t21-/m0/s1.
What are the key properties of [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 433.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125006077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).