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

C24H23F3N4O2 — CID 15347006

IUPAC5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCCCCn4ccnc4)c(F)c3)cc(=O)c12
InChIInChI=1S/C24H23F3N4O2/c25-16-11-15(21-13-20(32)22-23(28)17(26)12-18(27)24(22)33-21)5-6-19(16)30-7-3-1-2-4-9-31-10-8-29-14-31/h5-6,8,10-14,30H,1-4,7,9,28H2
InChIKeyPIYXEWLEWSMURD-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.33
Rot. Bonds9

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

5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one (PubChem CID 15347006) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one
PubChem CID15347006
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCCCCn4ccnc4)c(F)c3)cc(=O)c12
InChIInChI=1S/C24H23F3N4O2/c25-16-11-15(21-13-20(32)22-23(28)17(26)12-18(27)24(22)33-21)5-6-19(16)30-7-3-1-2-4-9-31-10-8-29-14-31/h5-6,8,10-14,30H,1-4,7,9,28H2
InChIKeyPIYXEWLEWSMURD-UHFFFAOYSA-N
XLogP5.33
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.33
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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N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
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CID 44589179
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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
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-methoxybenzamide
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2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one
CID 70687950

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one?
The IUPAC name of 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one (CID 15347006) is 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one.
What is the SMILES notation for 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one?
The canonical SMILES for 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one is Nc1c(F)cc(F)c2oc(-c3ccc(NCCCCCCn4ccnc4)c(F)c3)cc(=O)c12.
What is the InChIKey of 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one?
The InChIKey is PIYXEWLEWSMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-16-11-15(21-13-20(32)22-23(28)17(26)12-18(27)24(22)33-21)5-6-19(16)30-7-3-1-2-4-9-31-10-8-29-14-31/h5-6,8,10-14,30H,1-4,7,9,28H2.
What are the key properties of 5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one?
5-amino-6,8-difluoro-2-[3-fluoro-4-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one has a molecular weight of 456.47 g/mol, XLogP of 5.33, 9 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-(6-imidazol-1-ylhexylamino)phenyl]chromen-4-one is sourced from PubChem (CID 15347006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).