1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea

C25H22FN3O4 — CID 90097634

IUPAC1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4/c1-13(2)14-6-11-17-20(12-14)33-25(32)18-4-3-5-19(27)21(18)22(30)24(17,25)29-23(31)28-16-9-7-15(26)8-10-16/h3-13,32H,27H2,1-2H3,(H2,28,29,31)
InChIKeyFVEZVIWOBAQJMJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.98
Rot. Bonds3

About 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea

1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea (PubChem CID 90097634) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
PubChem CID90097634
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN3O4/c1-13(2)14-6-11-17-20(12-14)33-25(32)18-4-3-5-19(27)21(18)22(30)24(17,25)29-23(31)28-16-9-7-15(26)8-10-16/h3-13,32H,27H2,1-2H3,(H2,28,29,31)
InChIKeyFVEZVIWOBAQJMJ-UHFFFAOYSA-N
XLogP3.98
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea (CID 90097634) is 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The InChIKey is FVEZVIWOBAQJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-13(2)14-6-11-17-20(12-14)33-25(32)18-4-3-5-19(27)21(18)22(30)24(17,25)29-23(31)28-16-9-7-15(26)8-10-16/h3-13,32H,27H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea has a molecular weight of 447.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 90097634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).