4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

C18H23N5O — CID 110111228

IUPAC4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESCn1cncc1CN1CCOCC(Cc2nccn3cccc23)C1
InChIInChI=1S/C18H23N5O/c1-21-14-19-10-16(21)12-22-7-8-24-13-15(11-22)9-17-18-3-2-5-23(18)6-4-20-17/h2-6,10,14-15H,7-9,11-13H2,1H3
InChIKeySHBSYFMWXSKCKR-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.76
Rot. Bonds4

About 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (PubChem CID 110111228) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
PubChem CID110111228
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESCn1cncc1CN1CCOCC(Cc2nccn3cccc23)C1
InChIInChI=1S/C18H23N5O/c1-21-14-19-10-16(21)12-22-7-8-24-13-15(11-22)9-17-18-3-2-5-23(18)6-4-20-17/h2-6,10,14-15H,7-9,11-13H2,1H3
InChIKeySHBSYFMWXSKCKR-UHFFFAOYSA-N
XLogP1.76
TPSA47.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
(6R)-4-[(5-methyl-3-pyridinyl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 124976489
(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125014619
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111248
N,N-dimethyl-5-[[4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazin-2-amine
CID 110272077
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
CID 125019193
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (CID 110111228) is 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is Cn1cncc1CN1CCOCC(Cc2nccn3cccc23)C1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is SHBSYFMWXSKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-14-19-10-16(21)12-22-7-8-24-13-15(11-22)9-17-18-3-2-5-23(18)6-4-20-17/h2-6,10,14-15H,7-9,11-13H2,1H3.
What are the key properties of 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 325.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 110111228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).