N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide

C21H19F3N2O3 — CID 19434995

IUPACN-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)oc2c1F
InChIInChI=1S/C21H19F3N2O3/c1-9-16(23)18(25)15-13(27)8-14(29-19(15)17(9)24)10-5-6-12(11(22)7-10)26-20(28)21(2,3)4/h5-8H,25H2,1-4H3,(H,26,28)
InChIKeyMBLMNFJESJGZML-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.75
Rot. Bonds2

About N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide

N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434995) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID19434995
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)oc2c1F
InChIInChI=1S/C21H19F3N2O3/c1-9-16(23)18(25)15-13(27)8-14(29-19(15)17(9)24)10-5-6-12(11(22)7-10)26-20(28)21(2,3)4/h5-8H,25H2,1-4H3,(H,26,28)
InChIKeyMBLMNFJESJGZML-UHFFFAOYSA-N
XLogP4.75
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434995) is N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide is Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)oc2c1F.
What is the InChIKey of N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is MBLMNFJESJGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-9-16(23)18(25)15-13(27)8-14(29-19(15)17(9)24)10-5-6-12(11(22)7-10)26-20(28)21(2,3)4/h5-8H,25H2,1-4H3,(H,26,28).
What are the key properties of N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide?
N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 404.39 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).