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

C28H32F3N3O4 — CID 19434789

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

N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434789) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
• PubChem CID: 19434789
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
• SMILES: CN(C)c1c(F)c(N(C)C(=O)C(C)(C)C)c2c(=O)cc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)oc2c1F
• InChI: InChI=1S/C28H32F3N3O4/c1-27(2,3)25(36)32-16-11-10-14(12-15(16)29)18-13-17(35)19-22(34(9)26(37)28(4,5)6)20(30)23(33(7)8)21(31)24(19)38-18/h10-13H,1-9H3,(H,32,36)
• InChIKey: PCQDOKJRETZADH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434789) is N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CN(C)c1c(F)c(N(C)C(=O)C(C)(C)C)c2c(=O)cc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)oc2c1F.

What is the InChIKey of N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The InChIKey is PCQDOKJRETZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-27(2,3)25(36)32-16-11-10-14(12-15(16)29)18-13-17(35)19-22(34(9)26(37)28(4,5)6)20(30)23(33(7)8)21(31)24(19)38-18/h10-13H,1-9H3,(H,32,36).

What are the key properties of N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 531.58 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).