4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one

C28H21F2N3O3 — CID 54576879

IUPAC4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c3oc4ccccc4c23)CN1Cc1ccc(-c2cnccn2)cc1
InChIInChI=1S/C28H21F2N3O3/c29-28(30)36-24-10-9-20(26-21-3-1-2-4-23(21)35-27(24)26)19-13-25(34)33(16-19)15-17-5-7-18(8-6-17)22-14-31-11-12-32-22/h1-12,14,19,28H,13,15-16H2
InChIKeyBDDAJGZIHRUHDQ-UHFFFAOYSA-N
MW485.49 g/mol
LogP6.16
Rot. Bonds6

About 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one

4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 54576879) has the molecular formula C28H21F2N3O3 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID54576879
Molecular FormulaC28H21F2N3O3
Molecular Weight485.49 g/mol
Exact Mass485.16
IUPAC Name4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c3oc4ccccc4c23)CN1Cc1ccc(-c2cnccn2)cc1
InChIInChI=1S/C28H21F2N3O3/c29-28(30)36-24-10-9-20(26-21-3-1-2-4-23(21)35-27(24)26)19-13-25(34)33(16-19)15-17-5-7-18(8-6-17)22-14-31-11-12-32-22/h1-12,14,19,28H,13,15-16H2
InChIKeyBDDAJGZIHRUHDQ-UHFFFAOYSA-N
XLogP6.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one (CID 54576879) is 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one is O=C1CC(c2ccc(OC(F)F)c3oc4ccccc4c23)CN1Cc1ccc(-c2cnccn2)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is BDDAJGZIHRUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O3/c29-28(30)36-24-10-9-20(26-21-3-1-2-4-23(21)35-27(24)26)19-13-25(34)33(16-19)15-17-5-7-18(8-6-17)22-14-31-11-12-32-22/h1-12,14,19,28H,13,15-16H2.
What are the key properties of 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one?
4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 485.49 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)dibenzofuran-1-yl]-1-[(4-pyrazin-2-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 54576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).