9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C28H20F3N3O — CID 58525099

About 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525099) has the molecular formula C28H20F3N3O and a molecular weight of 471.48 g/mol. Its IUPAC name is 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 58525099
• Molecular Formula: C28H20F3N3O
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.16
• IUPAC Name: 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: CC1=NCC2C=CC(c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)=CC12
• InChI: InChI=1S/C28H20F3N3O/c1-16-23-11-17(5-6-19(23)14-32-16)18-7-9-25-24(12-18)27-20(15-33-25)8-10-26(35)34(27)22-4-2-3-21(13-22)28(29,30)31/h2-13,15,19,23H,14H2,1H3
• InChIKey: YCMUFTHEYUNTRA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 47.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525099) is 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CC1=NCC2C=CC(c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)=CC12.

What is the InChIKey of 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is YCMUFTHEYUNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O/c1-16-23-11-17(5-6-19(23)14-32-16)18-7-9-25-24(12-18)27-20(15-33-25)8-10-26(35)34(27)22-4-2-3-21(13-22)28(29,30)31/h2-13,15,19,23H,14H2,1H3.

What are the key properties of 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 471.48 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).