6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C17H14ClF2N3O3 — CID 155386769

IUPAC6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1Cc1cncc(-c2ccc(Cl)c(OC(F)F)c2)n1
InChIInChI=1S/C17H14ClF2N3O3/c18-12-2-1-10(5-14(12)25-15(19)20)13-7-21-6-11(22-13)8-23-9-17(3-4-17)26-16(23)24/h1-2,5-7,15H,3-4,8-9H2
InChIKeyWKLSJWREWGANFJ-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.88
Rot. Bonds5

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

6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 155386769) has the molecular formula C17H14ClF2N3O3 and a molecular weight of 381.77 g/mol. Its IUPAC name is 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID155386769
Molecular FormulaC17H14ClF2N3O3
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1Cc1cncc(-c2ccc(Cl)c(OC(F)F)c2)n1
InChIInChI=1S/C17H14ClF2N3O3/c18-12-2-1-10(5-14(12)25-15(19)20)13-7-21-6-11(22-13)8-23-9-17(3-4-17)26-16(23)24/h1-2,5-7,15H,3-4,8-9H2
InChIKeyWKLSJWREWGANFJ-UHFFFAOYSA-N
XLogP3.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 155386769) is 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is O=C1OC2(CC2)CN1Cc1cncc(-c2ccc(Cl)c(OC(F)F)c2)n1.
What is the InChIKey of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is WKLSJWREWGANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3/c18-12-2-1-10(5-14(12)25-15(19)20)13-7-21-6-11(22-13)8-23-9-17(3-4-17)26-16(23)24/h1-2,5-7,15H,3-4,8-9H2.
What are the key properties of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 381.77 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).