1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

C19H21FIN3O2 — CID 111101086

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CC1c1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20FN3O2.HI/c20-15-5-2-1-4-13(15)14-11-16(14)23-19(21)22-12-6-7-17-18(10-12)25-9-3-8-24-17;/h1-2,4-7,10,14,16H,3,8-9,11H2,(H3,21,22,23);1H
InChIKeyJLFHNQNPTWBKBX-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.89
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111101086) has the molecular formula C19H21FIN3O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111101086
Molecular FormulaC19H21FIN3O2
Molecular Weight469.30 g/mol
Exact Mass469.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CC1c1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20FN3O2.HI/c20-15-5-2-1-4-13(15)14-11-16(14)23-19(21)22-12-6-7-17-18(10-12)25-9-3-8-24-17;/h1-2,4-7,10,14,16H,3,8-9,11H2,(H3,21,22,23);1H
InChIKeyJLFHNQNPTWBKBX-UHFFFAOYSA-N
XLogP3.89
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 120671485
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818803
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820651
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
CID 119152209
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119259723
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 111101086) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is I.N/C(=N\C1CC1c1ccccc1F)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is JLFHNQNPTWBKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2.HI/c20-15-5-2-1-4-13(15)14-11-16(14)23-19(21)22-12-6-7-17-18(10-12)25-9-3-8-24-17;/h1-2,4-7,10,14,16H,3,8-9,11H2,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 469.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111101086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).