2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one

C21H17F3N4O2 — CID 19434837

IUPAC2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)25)18-10-17(29)19-20(14(23)9-15(24)21(19)30-18)27-4-1-6-28-7-5-26-11-28/h2-3,5,7-11,27H,1,4,6,25H2
InChIKeyAZEJRJAKUBDDEM-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.16
Rot. Bonds6

About 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one

2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one (PubChem CID 19434837) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one
PubChem CID19434837
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)25)18-10-17(29)19-20(14(23)9-15(24)21(19)30-18)27-4-1-6-28-7-5-26-11-28/h2-3,5,7-11,27H,1,4,6,25H2
InChIKeyAZEJRJAKUBDDEM-UHFFFAOYSA-N
XLogP4.16
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-Imidazol-1-ylpropylamino)xanthen-9-one
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2-(difluoromethoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one (CID 19434837) is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one is Nc1ccc(-c2cc(=O)c3c(NCCCn4ccnc4)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one?
The InChIKey is AZEJRJAKUBDDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)25)18-10-17(29)19-20(14(23)9-15(24)21(19)30-18)27-4-1-6-28-7-5-26-11-28/h2-3,5,7-11,27H,1,4,6,25H2.
What are the key properties of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one?
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one has a molecular weight of 414.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-imidazol-1-ylpropylamino)chromen-4-one is sourced from PubChem (CID 19434837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).