2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one

C23H25F3N2O2 — CID 19434842

IUPAC2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one
SMILESCCCCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C23H25F3N2O2/c1-3-4-5-6-7-10-28-22-19-17(29)12-18(14-8-9-16(27)15(24)11-14)30-23(19)21(26)13(2)20(22)25/h8-9,11-12,28H,3-7,10,27H2,1-2H3
InChIKeyYTHQTEWNZKOSKP-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.15
Rot. Bonds8

About 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one

2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one (PubChem CID 19434842) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one
PubChem CID19434842
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one
SMILESCCCCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C23H25F3N2O2/c1-3-4-5-6-7-10-28-22-19-17(29)12-18(14-8-9-16(27)15(24)11-14)30-23(19)21(26)13(2)20(22)25/h8-9,11-12,28H,3-7,10,27H2,1-2H3
InChIKeyYTHQTEWNZKOSKP-UHFFFAOYSA-N
XLogP6.15
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one
CID 19434968
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one
CID 15347012
N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide
CID 19435011
2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one
CID 19434782
5,7-diamino-2-(4-amino-3-fluorophenyl)-6,8-difluorochromen-4-one
CID 10853185
2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one
CID 19434914
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one
CID 10715020
N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide
CID 19434867
5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one
CID 19435001
N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434995
ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
CID 19435006
N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide
CID 150350051

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one (CID 19434842) is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one is CCCCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one?
The InChIKey is YTHQTEWNZKOSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-3-4-5-6-7-10-28-22-19-17(29)12-18(14-8-9-16(27)15(24)11-14)30-23(19)21(26)13(2)20(22)25/h8-9,11-12,28H,3-7,10,27H2,1-2H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one?
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one has a molecular weight of 418.46 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one is sourced from PubChem (CID 19434842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).