1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one

C28H22FN3O3 — CID 54577091

IUPAC1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1cnccc12
InChIInChI=1S/C28H22FN3O3/c1-34-24-7-6-21(27-22-8-10-31-14-25(22)35-28(24)27)20-12-26(33)32(16-20)15-19-5-4-17(11-23(19)29)18-3-2-9-30-13-18/h2-11,13-14,20H,12,15-16H2,1H3
InChIKeyXMMFMIKBPXEINM-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.71
Rot. Bonds5

About 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one

1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one (PubChem CID 54577091) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one
PubChem CID54577091
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1cnccc12
InChIInChI=1S/C28H22FN3O3/c1-34-24-7-6-21(27-22-8-10-31-14-25(22)35-28(24)27)20-12-26(33)32(16-20)15-19-5-4-17(11-23(19)29)18-3-2-9-30-13-18/h2-11,13-14,20H,12,15-16H2,1H3
InChIKeyXMMFMIKBPXEINM-UHFFFAOYSA-N
XLogP5.71
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-Dimethoxy-2-((7-methoxy-2-(pyridin-2-yl)benzofuran-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline
CID 44438148
1-[(2-Fluoro-4-pyridin-3-ylphenyl)methyl]-4-(4-methoxydibenzofuran-1-yl)pyrrolidin-2-one
CID 54576449
1-(furan-2-ylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 2951279
5-(4-Methoxyphenyl)-2-(3-(3-methoxyphenyl)pyridin-4-yl)oxazole
CID 25235411
N-((2,2-difluorobenzo [d][1,3]dioxo1-5-y1)methyl) benzofuro[2,3-c]pyridine-7-carboxamide
CID 86764450
6,7-dimethoxy-2-[(7-methoxy-2-pyridin-3-yl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 44438149
6,7-dimethoxy-2-[(7-methoxy-2-pyridin-4-yl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 44438150
8-methoxy-2-(4-quinolin-7-yloxybutyl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine
CID 169753704
7-methoxy-4-phenyl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 46230764
7-methoxy-4-pyridin-2-yl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 46891180
7-methoxy-4-pyridin-3-yl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 46891219
7-methoxy-N,4-dipyridin-4-yl-1-benzofuran-2-carboxamide
CID 46891221

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one?
The IUPAC name of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one (CID 54577091) is 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one is COc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1cnccc12.
What is the InChIKey of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one?
The InChIKey is XMMFMIKBPXEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-34-24-7-6-21(27-22-8-10-31-14-25(22)35-28(24)27)20-12-26(33)32(16-20)15-19-5-4-17(11-23(19)29)18-3-2-9-30-13-18/h2-11,13-14,20H,12,15-16H2,1H3.
What are the key properties of 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one?
1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one has a molecular weight of 467.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-(8-methoxy-[1]benzofuro[2,3-c]pyridin-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 54577091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).