2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one

C25H22FN3O3 — CID 24990767

IUPAC2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
SMILESCOc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1
InChIInChI=1S/C25H22FN3O3/c1-29-23(30)25(28-24(29)27,17-7-9-22-16(12-17)10-11-32-22)18-6-8-21(26)20(14-18)15-4-3-5-19(13-15)31-2/h3-9,12-14H,10-11H2,1-2H3,(H2,27,28)
InChIKeyDSXOBQXWHDZIGB-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.47
Rot. Bonds4

About 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one

2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one (PubChem CID 24990767) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
PubChem CID24990767
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
SMILESCOc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1
InChIInChI=1S/C25H22FN3O3/c1-29-23(30)25(28-24(29)27,17-7-9-22-16(12-17)10-11-32-22)18-6-8-21(26)20(14-18)15-4-3-5-19(13-15)31-2/h3-9,12-14H,10-11H2,1-2H3,(H2,27,28)
InChIKeyDSXOBQXWHDZIGB-UHFFFAOYSA-N
XLogP3.47
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one (CID 24990767) is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one is COc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1.
What is the InChIKey of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is DSXOBQXWHDZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-29-23(30)25(28-24(29)27,17-7-9-22-16(12-17)10-11-32-22)18-6-8-21(26)20(14-18)15-4-3-5-19(13-15)31-2/h3-9,12-14H,10-11H2,1-2H3,(H2,27,28).
What are the key properties of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 431.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 24990767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).