4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde

C17H18N2O3 — CID 150871124

IUPAC4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde
SMILESO=Cc1ccc(Oc2nccnc2C2CCCOCC2)cc1
InChIInChI=1S/C17H18N2O3/c20-12-13-3-5-15(6-4-13)22-17-16(18-8-9-19-17)14-2-1-10-21-11-7-14/h3-6,8-9,12,14H,1-2,7,10-11H2
InChIKeyKUBBRXCGGAQGSV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.37
Rot. Bonds4

About 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde

4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde (PubChem CID 150871124) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde
PubChem CID150871124
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde
SMILESO=Cc1ccc(Oc2nccnc2C2CCCOCC2)cc1
InChIInChI=1S/C17H18N2O3/c20-12-13-3-5-15(6-4-13)22-17-16(18-8-9-19-17)14-2-1-10-21-11-7-14/h3-6,8-9,12,14H,1-2,7,10-11H2
InChIKeyKUBBRXCGGAQGSV-UHFFFAOYSA-N
XLogP3.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 95823111
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
2-(3-fluorophenoxy)-3-[1-(oxan-4-yl)piperidin-4-yl]pyrazine
CID 95823060
1-ethoxy-N-[4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]benzimidazol-2-amine
CID 66986367
[(3S)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 129454072
[4-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[(3S)-4-(oxan-4-yl)morpholin-3-yl]methanone
CID 124974183
1-[4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821913
4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde
CID 150215382
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
2-amino-1-[(3R)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95823413
2-piperidin-3-yl-3-[4-(trifluoromethyl)phenoxy]pyrazine
CID 175661292
N-[4-[3-(1-butanoylpiperidin-3-yl)pyrazin-2-yl]oxyphenyl]acetamide
CID 110256263

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde?
The IUPAC name of 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde (CID 150871124) is 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde?
The canonical SMILES for 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde is O=Cc1ccc(Oc2nccnc2C2CCCOCC2)cc1.
What is the InChIKey of 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde?
The InChIKey is KUBBRXCGGAQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-12-13-3-5-15(6-4-13)22-17-16(18-8-9-19-17)14-2-1-10-21-11-7-14/h3-6,8-9,12,14H,1-2,7,10-11H2.
What are the key properties of 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde?
4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde has a molecular weight of 298.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxepan-4-yl)pyrazin-2-yl]oxybenzaldehyde is sourced from PubChem (CID 150871124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).