2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid

C28H22FN3O4 — CID 156876350

About 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid

2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid (PubChem CID 156876350) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
• PubChem CID: 156876350
• Molecular Formula: C28H22FN3O4
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.16
• IUPAC Name: 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
• SMILES: Cc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2oc(N3Cc4ccc(C#N)cc4C3)cc(=O)c2c1
• InChI: InChI=1S/C28H22FN3O4/c1-15-7-21(16(2)31-24-6-5-20(29)10-22(24)28(34)35)27-23(8-15)25(33)11-26(36-27)32-13-18-4-3-17(12-30)9-19(18)14-32/h3-11,16,31H,13-14H2,1-2H3,(H,34,35)
• InChIKey: MUHLOAGJINWKQN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid?

The IUPAC name of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid (CID 156876350) is 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid.

What is the SMILES notation for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid?

The canonical SMILES for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid is Cc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2oc(N3Cc4ccc(C#N)cc4C3)cc(=O)c2c1.

What is the InChIKey of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid?

The InChIKey is MUHLOAGJINWKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c1-15-7-21(16(2)31-24-6-5-20(29)10-22(24)28(34)35)27-23(8-15)25(33)11-26(36-27)32-13-18-4-3-17(12-30)9-19(18)14-32/h3-11,16,31H,13-14H2,1-2H3,(H,34,35).

What are the key properties of 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid?

2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid has a molecular weight of 483.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 156876350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).