(7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone

C58H38F6N3O3+3 — CID 158023527

About (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone

(7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone (PubChem CID 158023527) has the molecular formula C58H38F6N3O3+3 and a molecular weight of 938.95 g/mol. Its IUPAC name is (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone.

Molecular Properties

• Compound Name: (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone
• PubChem CID: 158023527
• Molecular Formula: C58H38F6N3O3+3
• Molecular Weight: 938.95 g/mol
• Exact Mass: 938.28
• IUPAC Name: (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone
• SMILES: O=C(c1ccc(F)cc1)c1ccc2[n+](c1)Cc1ccccc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1c(F)cc(F)cc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1cc(C(F)(F)F)ccc1-2
• InChI: InChI=1S/C20H13F3NO.C19H12F2NO.C19H13FNO/c21-20(22,23)16-7-8-17-15(10-16)12-24-11-14(6-9-18(17)24)19(25)13-4-2-1-3-5-13;20-14-8-15-16(17(21)9-14)11-22-10-13(6-7-18(15)22)19(23)12-4-2-1-3-5-12;20-16-8-5-13(6-9-16)19(22)15-7-10-18-17-4-2-1-3-14(17)11-21(18)12-15/h1-11H,12H2;1-10H,11H2;1-10,12H,11H2/q3*+1
• InChIKey: NZCJKPWMJGHCIX-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 62.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.95
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone?

The IUPAC name of (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone (CID 158023527) is (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone.

What is the SMILES notation for (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone?

The canonical SMILES for (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone is O=C(c1ccc(F)cc1)c1ccc2[n+](c1)Cc1ccccc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1c(F)cc(F)cc1-2.O=C(c1ccccc1)c1ccc2[n+](c1)Cc1cc(C(F)(F)F)ccc1-2.

What is the InChIKey of (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone?

The InChIKey is NZCJKPWMJGHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3NO.C19H12F2NO.C19H13FNO/c21-20(22,23)16-7-8-17-15(10-16)12-24-11-14(6-9-18(17)24)19(25)13-4-2-1-3-5-13;20-14-8-15-16(17(21)9-14)11-22-10-13(6-7-18(15)22)19(23)12-4-2-1-3-5-12;20-16-8-5-13(6-9-16)19(22)15-7-10-18-17-4-2-1-3-14(17)11-21(18)12-15/h1-11H,12H2;1-10H,11H2;1-10,12H,11H2/q3*+1.

What are the key properties of (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone?

(7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone has a molecular weight of 938.95 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone is sourced from PubChem (CID 158023527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).