5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid

C48H54F2N10O7 — CID 159091982

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid (PubChem CID 159091982) has the molecular formula C48H54F2N10O7 and a molecular weight of 921.02 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid.

Molecular Properties

• Compound Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid
• PubChem CID: 159091982
• Molecular Formula: C48H54F2N10O7
• Molecular Weight: 921.02 g/mol
• Exact Mass: 920.41
• IUPAC Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid
• SMILES: COCC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCCNCC3)c3nncn13)CCO2
• InChI: InChI=1S/C24H26FN5O3.C21H22FN5O.C3H6O3/c1-32-14-23(31)29-10-2-3-16(8-11-29)19-13-26-22(30-15-27-28-24(19)30)7-4-17-18-9-12-33-21(18)6-5-20(17)25;22-18-4-5-19-16(8-11-28-19)15(18)3-6-20-24-12-17(21-26-25-13-27(20)21)14-2-1-9-23-10-7-14;1-6-2-3(4)5/h3,5-6,13,15H,2,4,7-12,14H2,1H3;2,4-5,12-13,23H,1,3,6-11H2;2H2,1H3,(H,4,5)
• InChIKey: KCEHTRPEPUVGFZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 192.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.02
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid?

The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid (CID 159091982) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid.

What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid?

The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid is COCC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCCNCC3)c3nncn13)CCO2.

What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid?

The InChIKey is KCEHTRPEPUVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3.C21H22FN5O.C3H6O3/c1-32-14-23(31)29-10-2-3-16(8-11-29)19-13-26-22(30-15-27-28-24(19)30)7-4-17-18-9-12-33-21(18)6-5-20(17)25;22-18-4-5-19-16(8-11-28-19)15(18)3-6-20-24-12-17(21-26-25-13-27(20)21)14-2-1-9-23-10-7-14;1-6-2-3(4)5/h3,5-6,13,15H,2,4,7-12,14H2,1H3;2,4-5,12-13,23H,1,3,6-11H2;2H2,1H3,(H,4,5).

What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid?

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid has a molecular weight of 921.02 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-methoxyethanone;2-methoxyacetic acid is sourced from PubChem (CID 159091982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).