1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine

C16H17FN4O2 — CID 119164288

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine (PubChem CID 119164288) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
• PubChem CID: 119164288
• Molecular Formula: C16H17FN4O2
• Molecular Weight: 316.34 g/mol
• Exact Mass: 316.13
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
• SMILES: N/C(=N\Cc1ccc(F)cn1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H17FN4O2/c17-11-2-3-13(19-9-11)10-20-16(18)21-12-4-5-14-15(8-12)23-7-1-6-22-14/h2-5,8-9H,1,6-7,10H2,(H3,18,20,21)
• InChIKey: CWDFNWRXJAYRGM-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.34
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine (CID 119164288) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine is N/C(=N\Cc1ccc(F)cn1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine?

The InChIKey is CWDFNWRXJAYRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-2-3-13(19-9-11)10-20-16(18)21-12-4-5-14-15(8-12)23-7-1-6-22-14/h2-5,8-9H,1,6-7,10H2,(H3,18,20,21).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine has a molecular weight of 316.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 119164288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).