6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C18H17F2N3O2 — CID 155386750

IUPAC6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCC(F)(F)c1cccc(-c2cncc(CN3CC4(CC4)OC3=O)n2)c1
InChIInChI=1S/C18H17F2N3O2/c1-17(19,20)13-4-2-3-12(7-13)15-9-21-8-14(22-15)10-23-11-18(5-6-18)25-16(23)24/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyADMRMXBMQQWROK-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.74
Rot. Bonds4

About 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 155386750) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID155386750
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCC(F)(F)c1cccc(-c2cncc(CN3CC4(CC4)OC3=O)n2)c1
InChIInChI=1S/C18H17F2N3O2/c1-17(19,20)13-4-2-3-12(7-13)15-9-21-8-14(22-15)10-23-11-18(5-6-18)25-16(23)24/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyADMRMXBMQQWROK-UHFFFAOYSA-N
XLogP3.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 155386750) is 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is CC(F)(F)c1cccc(-c2cncc(CN3CC4(CC4)OC3=O)n2)c1.
What is the InChIKey of 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is ADMRMXBMQQWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-17(19,20)13-4-2-3-12(7-13)15-9-21-8-14(22-15)10-23-11-18(5-6-18)25-16(23)24/h2-4,7-9H,5-6,10-11H2,1H3.
What are the key properties of 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 345.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(1,1-difluoroethyl)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155386750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).