3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C22H21F2N2O3+ — CID 7196578

About 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 7196578) has the molecular formula C22H21F2N2O3+ and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• PubChem CID: 7196578
• Molecular Formula: C22H21F2N2O3+
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.15
• IUPAC Name: 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
• SMILES: C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C22H20F2N2O3/c1-25(2)9-4-10-26-19(13-5-3-6-14(23)11-13)18-20(27)16-12-15(24)7-8-17(16)29-21(18)22(26)28/h3,5-8,11-12,19H,4,9-10H2,1-2H3/p+1/t19-/m1/s1
• InChIKey: PADHBSRONOYWLR-LJQANCHMSA-O
• XLogP: 2.15
• TPSA: 54.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The IUPAC name of 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 7196578) is 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(F)c1.

What is the InChIKey of 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

The InChIKey is PADHBSRONOYWLR-LJQANCHMSA-O. The full InChI is InChI=1S/C22H20F2N2O3/c1-25(2)9-4-10-26-19(13-5-3-6-14(23)11-13)18-20(27)16-12-15(24)7-8-17(16)29-21(18)22(26)28/h3,5-8,11-12,19H,4,9-10H2,1-2H3/p+1/t19-/m1/s1.

What are the key properties of 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?

3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 399.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 7196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).