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-(2-methoxyethoxy)ethanone

C25H29FN6O4 — CID 138516162

IUPAC1-[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-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H29FN6O4/c1-34-11-12-35-15-23(33)31-8-2-3-17(6-9-31)19-13-27-25(32-16-29-30-24(19)32)28-14-20-18-7-10-36-22(18)5-4-21(20)26/h3-5,13,16H,2,6-12,14-15H2,1H3,(H,27,28)
InChIKeyYVHXDKFMORVYQC-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.48
Rot. Bonds9

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-(2-methoxyethoxy)ethanone

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-(2-methoxyethoxy)ethanone (PubChem CID 138516162) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 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-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[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-(2-methoxyethoxy)ethanone
PubChem CID138516162
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name1-[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-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H29FN6O4/c1-34-11-12-35-15-23(33)31-8-2-3-17(6-9-31)19-13-27-25(32-16-29-30-24(19)32)28-14-20-18-7-10-36-22(18)5-4-21(20)26/h3-5,13,16H,2,6-12,14-15H2,1H3,(H,27,28)
InChIKeyYVHXDKFMORVYQC-UHFFFAOYSA-N
XLogP2.48
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-(2-methoxyethoxy)ethanone with MolForge

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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-(2-methoxyethoxy)ethanone?
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-(2-methoxyethoxy)ethanone (CID 138516162) 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-(2-methoxyethoxy)ethanone.
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-(2-methoxyethoxy)ethanone?
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-(2-methoxyethoxy)ethanone is COCCOCC(=O)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-(2-methoxyethoxy)ethanone?
The InChIKey is YVHXDKFMORVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-34-11-12-35-15-23(33)31-8-2-3-17(6-9-31)19-13-27-25(32-16-29-30-24(19)32)28-14-20-18-7-10-36-22(18)5-4-21(20)26/h3-5,13,16H,2,6-12,14-15H2,1H3,(H,27,28).
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-(2-methoxyethoxy)ethanone?
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-(2-methoxyethoxy)ethanone has a molecular weight of 496.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 138516162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).