1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one

C29H23FN2O3 — CID 54576449

IUPAC1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1ccccc12
InChIInChI=1S/C29H23FN2O3/c1-34-26-11-10-22(28-23-6-2-3-7-25(23)35-29(26)28)21-14-27(33)32(17-21)16-20-9-8-18(13-24(20)30)19-5-4-12-31-15-19/h2-13,15,21H,14,16-17H2,1H3
InChIKeyPXGZAZSRGDNQCA-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.31
Rot. Bonds5

About 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one

1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one (PubChem CID 54576449) has the molecular formula C29H23FN2O3 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one
PubChem CID54576449
Molecular FormulaC29H23FN2O3
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1ccccc12
InChIInChI=1S/C29H23FN2O3/c1-34-26-11-10-22(28-23-6-2-3-7-25(23)35-29(26)28)21-14-27(33)32(17-21)16-20-9-8-18(13-24(20)30)19-5-4-12-31-15-19/h2-13,15,21H,14,16-17H2,1H3
InChIKeyPXGZAZSRGDNQCA-UHFFFAOYSA-N
XLogP6.31
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one (CID 54576449) is 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one is COc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1ccccc12.
What is the InChIKey of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one?
The InChIKey is PXGZAZSRGDNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3/c1-34-26-11-10-22(28-23-6-2-3-7-25(23)35-29(26)28)21-14-27(33)32(17-21)16-20-9-8-18(13-24(20)30)19-5-4-12-31-15-19/h2-13,15,21H,14,16-17H2,1H3.
What are the key properties of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one?
1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one has a molecular weight of 466.51 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 54576449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).