5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one

C21H17F3N4O2 — CID 15347005

IUPAC5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCn4ccnc4)c(F)c3)cc(=O)c12
InChIInChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)27-4-1-6-28-7-5-26-11-28)18-10-17(29)19-20(25)14(23)9-15(24)21(19)30-18/h2-3,5,7-11,27H,1,4,6,25H2
InChIKeyKBMVGTRTBDBMHB-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.16
Rot. Bonds6

About 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one

5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one (PubChem CID 15347005) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one
PubChem CID15347005
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCn4ccnc4)c(F)c3)cc(=O)c12
InChIInChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)27-4-1-6-28-7-5-26-11-28)18-10-17(29)19-20(25)14(23)9-15(24)21(19)30-18/h2-3,5,7-11,27H,1,4,6,25H2
InChIKeyKBMVGTRTBDBMHB-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

4-Imidazol-1-ylmethyl-1-nitro-xanthen-9-one
CID 2238
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CID 57624960
2-(3-Imidazol-1-ylpropylamino)xanthone
CID 24794049
3-(3-Imidazol-1-ylpropylamino)xanthen-9-one
CID 24794286
N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 24982094
N-[4-[4-(3-(2-Fluoroethoxy)phenyl)piperazin-1-yl]butyl]-4-(1H-imidazol-1-yl)benzamide
CID 44589179
N-[4-[4-(3-Fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-(1H-imidazol-1-yl)benzamide
CID 44589377
7-Anilino-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 51356253
N-(5-fluoro-9-oxoxanthen-3-yl)-1-methylimidazole-2-carboxamide
CID 168282882
2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one
CID 70687950
2-ethoxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 18112934
2-(difluoromethoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 24818394

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one?
The IUPAC name of 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one (CID 15347005) is 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one.
What is the SMILES notation for 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one?
The canonical SMILES for 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one is Nc1c(F)cc(F)c2oc(-c3ccc(NCCCn4ccnc4)c(F)c3)cc(=O)c12.
What is the InChIKey of 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one?
The InChIKey is KBMVGTRTBDBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-13-8-12(2-3-16(13)27-4-1-6-28-7-5-26-11-28)18-10-17(29)19-20(25)14(23)9-15(24)21(19)30-18/h2-3,5,7-11,27H,1,4,6,25H2.
What are the key properties of 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one?
5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]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 5-amino-6,8-difluoro-2-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]chromen-4-one is sourced from PubChem (CID 15347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).