N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

C23H28FIN4O3 — CID 111862770

About N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111862770) has the molecular formula C23H28FIN4O3 and a molecular weight of 554.40 g/mol. Its IUPAC name is N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111862770
• Molecular Formula: C23H28FIN4O3
• Molecular Weight: 554.40 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
• SMILES: I.O=C(C/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2)NC1CC1
• InChI: InChI=1S/C23H27FN4O3.HI/c24-19-5-2-1-4-16(19)10-11-25-23(26-15-22(29)27-17-6-7-17)28-18-8-9-20-21(14-18)31-13-3-12-30-20;/h1-2,4-5,8-9,14,17H,3,6-7,10-13,15H2,(H,27,29)(H2,25,26,28);1H
• InChIKey: RAAISPYKDJWMCI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.40
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 111862770) is N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is I.O=C(C/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is RAAISPYKDJWMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.HI/c24-19-5-2-1-4-16(19)10-11-25-23(26-15-22(29)27-17-6-7-17)28-18-8-9-20-21(14-18)31-13-3-12-30-20;/h1-2,4-5,8-9,14,17H,3,6-7,10-13,15H2,(H,27,29)(H2,25,26,28);1H.

What are the key properties of N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 554.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111862770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).