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

C25H21F2N3O3 — CID 24990769

IUPAC2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
SMILESCOc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1F
InChIInChI=1S/C25H21F2N3O3/c1-30-23(31)25(29-24(30)28,15-7-9-20-14(12-15)10-11-33-20)16-6-8-19(26)18(13-16)17-4-3-5-21(32-2)22(17)27/h3-9,12-13H,10-11H2,1-2H3,(H2,28,29)
InChIKeyMQXWCJMRKQYZDK-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.61
Rot. Bonds4

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

2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one (PubChem CID 24990769) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
PubChem CID24990769
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
SMILESCOc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1F
InChIInChI=1S/C25H21F2N3O3/c1-30-23(31)25(29-24(30)28,15-7-9-20-14(12-15)10-11-33-20)16-6-8-19(26)18(13-16)17-4-3-5-21(32-2)22(17)27/h3-9,12-13H,10-11H2,1-2H3,(H2,28,29)
InChIKeyMQXWCJMRKQYZDK-UHFFFAOYSA-N
XLogP3.61
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.61
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-(2-fluoro-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-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one (CID 24990769) is 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-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-(2-fluoro-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-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one is COc1cccc(-c2cc(C3(c4ccc5c(c4)CCO5)N=C(N)N(C)C3=O)ccc2F)c1F.
What is the InChIKey of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is MQXWCJMRKQYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-30-23(31)25(29-24(30)28,15-7-9-20-14(12-15)10-11-33-20)16-6-8-19(26)18(13-16)17-4-3-5-21(32-2)22(17)27/h3-9,12-13H,10-11H2,1-2H3,(H2,28,29).
What are the key properties of 2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-5-[4-fluoro-3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 449.46 g/mol, XLogP of 3.61, 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-(2-fluoro-3-methoxyphenyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 24990769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).