N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

C27H32F3N3O3 — CID 19434841

About N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434841) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
• PubChem CID: 19434841
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
• SMILES: CCN(CC)CCCNc1c(F)cc(F)c2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12
• InChI: InChI=1S/C27H32F3N3O3/c1-6-33(7-2)12-8-11-31-24-18(29)14-19(30)25-23(24)21(34)15-22(36-25)16-9-10-20(17(28)13-16)32-26(35)27(3,4)5/h9-10,13-15,31H,6-8,11-12H2,1-5H3,(H,32,35)
• InChIKey: YHBGHFPASNEWAN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434841) is N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CCN(CC)CCCNc1c(F)cc(F)c2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12.

What is the InChIKey of N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

The InChIKey is YHBGHFPASNEWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-6-33(7-2)12-8-11-31-24-18(29)14-19(30)25-23(24)21(34)15-22(36-25)16-9-10-20(17(28)13-16)32-26(35)27(3,4)5/h9-10,13-15,31H,6-8,11-12H2,1-5H3,(H,32,35).

What are the key properties of N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?

N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 503.57 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).