1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone

C26H30FN7O2 — CID 138516214

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 138516214) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 138516214
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: O=C(CN1CCCC1)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C26H30FN7O2/c27-22-5-6-23-19(8-13-36-23)21(22)15-29-26-28-14-20(25-31-30-17-34(25)26)18-4-3-11-33(12-7-18)24(35)16-32-9-1-2-10-32/h4-6,14,17H,1-3,7-13,15-16H2,(H,28,29)
• InChIKey: LBXRVVJXAVHQIU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone?

The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone (CID 138516214) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone?

The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone?

The InChIKey is LBXRVVJXAVHQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c27-22-5-6-23-19(8-13-36-23)21(22)15-29-26-28-14-20(25-31-30-17-34(25)26)18-4-3-11-33(12-7-18)24(35)16-32-9-1-2-10-32/h4-6,14,17H,1-3,7-13,15-16H2,(H,28,29).

What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone?

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 491.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138516214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).