3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

C14H14F2N2O2 — CID 82863255

IUPAC3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESO=Cc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1
InChIInChI=1S/C14H14F2N2O2/c15-11-5-9(8-19)6-12(16)14(11)17-3-4-18-10(7-17)1-2-13(18)20/h5-6,8,10H,1-4,7H2
InChIKeyPENSBBSQJSFYSF-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.59
Rot. Bonds2

About 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (PubChem CID 82863255) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
PubChem CID82863255
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESO=Cc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1
InChIInChI=1S/C14H14F2N2O2/c15-11-5-9(8-19)6-12(16)14(11)17-3-4-18-10(7-17)1-2-13(18)20/h5-6,8,10H,1-4,7H2
InChIKeyPENSBBSQJSFYSF-UHFFFAOYSA-N
XLogP1.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The IUPAC name of 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (CID 82863255) is 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is O=Cc1cc(F)c(N2CCN3C(=O)CCC3C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The InChIKey is PENSBBSQJSFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c15-11-5-9(8-19)6-12(16)14(11)17-3-4-18-10(7-17)1-2-13(18)20/h5-6,8,10H,1-4,7H2.
What are the key properties of 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde has a molecular weight of 280.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 82863255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).