diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium

C24H26FN2O3+ — CID 2018019

About diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium

diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium (PubChem CID 2018019) has the molecular formula C24H26FN2O3+ and a molecular weight of 409.48 g/mol. Its IUPAC name is diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium.

Molecular Properties

• Compound Name: diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium
• PubChem CID: 2018019
• Molecular Formula: C24H26FN2O3+
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.19
• IUPAC Name: diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium
• SMILES: CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C24H25FN2O3/c1-3-26(4-2)14-7-15-27-21(16-10-12-17(25)13-11-16)20-22(28)18-8-5-6-9-19(18)30-23(20)24(27)29/h5-6,8-13,21H,3-4,7,14-15H2,1-2H3/p+1/t21-/m1/s1
• InChIKey: YPIKGTCZXJEJSO-OAQYLSRUSA-O
• XLogP: 2.79
• TPSA: 54.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium?

The IUPAC name of diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium (CID 2018019) is diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium.

What is the SMILES notation for diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium?

The canonical SMILES for diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(F)cc1.

What is the InChIKey of diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium?

The InChIKey is YPIKGTCZXJEJSO-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H25FN2O3/c1-3-26(4-2)14-7-15-27-21(16-10-12-17(25)13-11-16)20-22(28)18-8-5-6-9-19(18)30-23(20)24(27)29/h5-6,8-13,21H,3-4,7,14-15H2,1-2H3/p+1/t21-/m1/s1.

What are the key properties of diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium?

diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium has a molecular weight of 409.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium is sourced from PubChem (CID 2018019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).