4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde

C21H23FN6O2 — CID 155030877

IUPAC4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
SMILESO=CN1CCC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1
InChIInChI=1S/C21H23FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,13,25-26H,1,5-9,11-12H2/b24-21+
InChIKeyUFLAEBJALSGUHS-DARPEHSRSA-N
MW410.45 g/mol
LogP1.58
Rot. Bonds4

About 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde (PubChem CID 155030877) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
PubChem CID155030877
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
SMILESO=CN1CCC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1
InChIInChI=1S/C21H23FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,13,25-26H,1,5-9,11-12H2/b24-21+
InChIKeyUFLAEBJALSGUHS-DARPEHSRSA-N
XLogP1.58
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde (CID 155030877) is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde is O=CN1CCC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1.
What is the InChIKey of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
The InChIKey is UFLAEBJALSGUHS-DARPEHSRSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-18-3-4-19-15(6-9-30-19)17(18)11-24-21-23-10-16(20-26-25-12-28(20)21)14-2-1-7-27(13-29)8-5-14/h2-4,10,13,25-26H,1,5-9,11-12H2/b24-21+.
What are the key properties of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde?
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde has a molecular weight of 410.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde is sourced from PubChem (CID 155030877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).