5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

C18H16ClF2N3O3 — CID 139457453

IUPAC5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESCC1(C2CC(Oc3cnc(-c4cc(=O)[nH]o4)cn3)C2)C(F)=CC(Cl)=CC1F
InChIInChI=1S/C18H16ClF2N3O3/c1-18(14(20)4-10(19)5-15(18)21)9-2-11(3-9)26-17-8-22-12(7-23-17)13-6-16(25)24-27-13/h4-9,11,14H,2-3H2,1H3,(H,24,25)
InChIKeyPBHZAGMPFHEQQV-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.92
Rot. Bonds4

About 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (PubChem CID 139457453) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
PubChem CID139457453
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESCC1(C2CC(Oc3cnc(-c4cc(=O)[nH]o4)cn3)C2)C(F)=CC(Cl)=CC1F
InChIInChI=1S/C18H16ClF2N3O3/c1-18(14(20)4-10(19)5-15(18)21)9-2-11(3-9)26-17-8-22-12(7-23-17)13-6-16(25)24-27-13/h4-9,11,14H,2-3H2,1H3,(H,24,25)
InChIKeyPBHZAGMPFHEQQV-UHFFFAOYSA-N
XLogP3.92
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (CID 139457453) is 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is CC1(C2CC(Oc3cnc(-c4cc(=O)[nH]o4)cn3)C2)C(F)=CC(Cl)=CC1F.
What is the InChIKey of 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The InChIKey is PBHZAGMPFHEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c1-18(14(20)4-10(19)5-15(18)21)9-2-11(3-9)26-17-8-22-12(7-23-17)13-6-16(25)24-27-13/h4-9,11,14H,2-3H2,1H3,(H,24,25).
What are the key properties of 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one has a molecular weight of 395.79 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(4-chloro-2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 139457453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).