2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

C21H23N3O3 — CID 110111234

IUPAC2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOCC(Cc2nccn3cccc23)C1
InChIInChI=1S/C21H23N3O3/c25-21(26)18-5-2-1-4-17(18)14-23-10-11-27-15-16(13-23)12-19-20-6-3-8-24(20)9-7-22-19/h1-9,16H,10-15H2,(H,25,26)
InChIKeyUWMPOYPHWTYEPG-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.72
Rot. Bonds5

About 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (PubChem CID 110111234) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
PubChem CID110111234
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOCC(Cc2nccn3cccc23)C1
InChIInChI=1S/C21H23N3O3/c25-21(26)18-5-2-1-4-17(18)14-23-10-11-27-15-16(13-23)12-19-20-6-3-8-24(20)9-7-22-19/h1-9,16H,10-15H2,(H,25,26)
InChIKeyUWMPOYPHWTYEPG-UHFFFAOYSA-N
XLogP2.72
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 125006498
(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111228
(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125014619
(6R)-4-[(5-methyl-3-pyridinyl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 124976489
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111248
pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
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
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969217
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (CID 110111234) is 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCOCC(Cc2nccn3cccc23)C1.
What is the InChIKey of 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The InChIKey is UWMPOYPHWTYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(26)18-5-2-1-4-17(18)14-23-10-11-27-15-16(13-23)12-19-20-6-3-8-24(20)9-7-22-19/h1-9,16H,10-15H2,(H,25,26).
What are the key properties of 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 110111234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).