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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid

C52H62F2N10O9 — CID 161464701

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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid (PubChem CID 161464701) has the molecular formula C52H62F2N10O9 and a molecular weight of 1009.12 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid
• PubChem CID: 161464701
• Molecular Formula: C52H62F2N10O9
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.47
• 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid
• SMILES: COCCOCC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCCOCC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCCNCC3)c3nncn13)CCO2
• InChI: InChI=1S/C26H30FN5O4.C21H22FN5O.C5H10O4/c1-34-13-14-35-16-25(33)31-10-2-3-18(8-11-31)21-15-28-24(32-17-29-30-26(21)32)7-4-19-20-9-12-36-23(20)6-5-22(19)27;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;1-8-2-3-9-4-5(6)7/h3,5-6,15,17H,2,4,7-14,16H2,1H3;2,4-5,12-13,23H,1,3,6-11H2;2-4H2,1H3,(H,6,7)
• InChIKey: WCGQWBOSHAXXOI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 211.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.12
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid (CID 161464701) 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid is COCCOCC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCCOCC(=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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid?

The InChIKey is WCGQWBOSHAXXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4.C21H22FN5O.C5H10O4/c1-34-13-14-35-16-25(33)31-10-2-3-18(8-11-31)21-15-28-24(32-17-29-30-26(21)32)7-4-19-20-9-12-36-23(20)6-5-22(19)27;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;1-8-2-3-9-4-5(6)7/h3,5-6,15,17H,2,4,7-14,16H2,1H3;2,4-5,12-13,23H,1,3,6-11H2;2-4H2,1H3,(H,6,7).

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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid has a molecular weight of 1009.12 g/mol, XLogP of 5.14, 18 rotatable bonds, 2 hydrogen bond donors, and 17 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-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid is sourced from PubChem (CID 161464701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).