2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one

C17H13BrFN3O2 — CID 58423764

IUPAC2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one
SMILESNC1=NC2(CC(c3cccc(F)c3)Oc3ccc(Br)cc32)C(=O)N1
InChIInChI=1S/C17H13BrFN3O2/c18-10-4-5-13-12(7-10)17(15(23)21-16(20)22-17)8-14(24-13)9-2-1-3-11(19)6-9/h1-7,14H,8H2,(H3,20,21,22,23)
InChIKeyVKVDBEMSFHEXHV-UHFFFAOYSA-N
MW390.21 g/mol
LogP2.75
Rot. Bonds1

About 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one

2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one (PubChem CID 58423764) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one.

Molecular Properties

Compound Name2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one
PubChem CID58423764
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one
SMILESNC1=NC2(CC(c3cccc(F)c3)Oc3ccc(Br)cc32)C(=O)N1
InChIInChI=1S/C17H13BrFN3O2/c18-10-4-5-13-12(7-10)17(15(23)21-16(20)22-17)8-14(24-13)9-2-1-3-11(19)6-9/h1-7,14H,8H2,(H3,20,21,22,23)
InChIKeyVKVDBEMSFHEXHV-UHFFFAOYSA-N
XLogP2.75
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one?
The IUPAC name of 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one (CID 58423764) is 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one.
What is the SMILES notation for 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one?
The canonical SMILES for 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one is NC1=NC2(CC(c3cccc(F)c3)Oc3ccc(Br)cc32)C(=O)N1.
What is the InChIKey of 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one?
The InChIKey is VKVDBEMSFHEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c18-10-4-5-13-12(7-10)17(15(23)21-16(20)22-17)8-14(24-13)9-2-1-3-11(19)6-9/h1-7,14H,8H2,(H3,20,21,22,23).
What are the key properties of 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one?
2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one has a molecular weight of 390.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6'-bromo-2'-(3-fluorophenyl)spiro[1H-imidazole-4,4'-2,3-dihydrochromene]-5-one is sourced from PubChem (CID 58423764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).