1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C37H32F3N5O — CID 123295892

About 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 123295892) has the molecular formula C37H32F3N5O and a molecular weight of 619.69 g/mol. Its IUPAC name is 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 123295892
• Molecular Formula: C37H32F3N5O
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.26
• IUPAC Name: 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: C=C(CC)N1CCN(c2ccc(-n3c(=O)c(C)cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C37H32F3N5O/c1-4-24(3)43-13-15-44(16-14-43)34-12-10-29(20-31(34)37(38,39)40)45-35-28(17-23(2)36(45)46)22-42-33-11-9-25(19-30(33)35)27-18-26-7-5-6-8-32(26)41-21-27/h5-12,17-22H,3-4,13-16H2,1-2H3
• InChIKey: GMBQGBSXXLUTIX-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 123295892) is 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is C=C(CC)N1CCN(c2ccc(-n3c(=O)c(C)cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is GMBQGBSXXLUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O/c1-4-24(3)43-13-15-44(16-14-43)34-12-10-29(20-31(34)37(38,39)40)45-35-28(17-23(2)36(45)46)22-42-33-11-9-25(19-30(33)35)27-18-26-7-5-6-8-32(26)41-21-27/h5-12,17-22H,3-4,13-16H2,1-2H3.

What are the key properties of 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 619.69 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123295892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).