6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C18H16F3N3O2 — CID 155386761

IUPAC6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN1CC2(CC2)OC1=O
InChIInChI=1S/C18H16F3N3O2/c1-10-15(8-24-9-18(4-5-18)26-17(24)25)23-14(7-22-10)11-2-3-13(19)12(6-11)16(20)21/h2-3,6-7,16H,4-5,8-9H2,1H3
InChIKeyQRRATDPCRSYZPC-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.01
Rot. Bonds4

About 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 155386761) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID155386761
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN1CC2(CC2)OC1=O
InChIInChI=1S/C18H16F3N3O2/c1-10-15(8-24-9-18(4-5-18)26-17(24)25)23-14(7-22-10)11-2-3-13(19)12(6-11)16(20)21/h2-3,6-7,16H,4-5,8-9H2,1H3
InChIKeyQRRATDPCRSYZPC-UHFFFAOYSA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 155386761) is 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is Cc1ncc(-c2ccc(F)c(C(F)F)c2)nc1CN1CC2(CC2)OC1=O.
What is the InChIKey of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is QRRATDPCRSYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10-15(8-24-9-18(4-5-18)26-17(24)25)23-14(7-22-10)11-2-3-13(19)12(6-11)16(20)21/h2-3,6-7,16H,4-5,8-9H2,1H3.
What are the key properties of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 363.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155386761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).