[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C27H28N4O4 — CID 124969217

IUPAC[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1cccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)c1OCc1ccccn1
InChIInChI=1S/C27H28N4O4/c1-33-25-9-4-7-22(26(25)35-19-21-6-2-3-10-28-21)27(32)31-14-15-34-18-20(17-31)16-23-24-8-5-12-30(24)13-11-29-23/h2-13,20H,14-19H2,1H3/t20-/m1/s1
InChIKeyJHDUZVDIJZHMJY-HXUWFJFHSA-N
MW472.55 g/mol
LogP3.65
Rot. Bonds7

About [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124969217) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124969217
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1cccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)c1OCc1ccccn1
InChIInChI=1S/C27H28N4O4/c1-33-25-9-4-7-22(26(25)35-19-21-6-2-3-10-28-21)27(32)31-14-15-34-18-20(17-31)16-23-24-8-5-12-30(24)13-11-29-23/h2-13,20H,14-19H2,1H3/t20-/m1/s1
InChIKeyJHDUZVDIJZHMJY-HXUWFJFHSA-N
XLogP3.65
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955152
[2-(4-methoxyanilino)-3-pyridinyl]-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150967
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125008325
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
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
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124969217) is [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is COc1cccc(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)c1OCc1ccccn1.
What is the InChIKey of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JHDUZVDIJZHMJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-33-25-9-4-7-22(26(25)35-19-21-6-2-3-10-28-21)27(32)31-14-15-34-18-20(17-31)16-23-24-8-5-12-30(24)13-11-29-23/h2-13,20H,14-19H2,1H3/t20-/m1/s1.
What are the key properties of [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 472.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).