N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C17H21BrFN3O — CID 119144746

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H21BrFN3O/c1-20-17(21-7-10-4-11(18)6-12(19)5-10)22-8-13-14(9-22)16-3-2-15(13)23-16/h4-6,13-16H,2-3,7-9H2,1H3,(H,20,21)
InChIKeyPNRXIGCADLCESJ-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.77
Rot. Bonds2

About N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144746) has the molecular formula C17H21BrFN3O and a molecular weight of 382.28 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144746
Molecular FormulaC17H21BrFN3O
Molecular Weight382.28 g/mol
Exact Mass381.09
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H21BrFN3O/c1-20-17(21-7-10-4-11(18)6-12(19)5-10)22-8-13-14(9-22)16-3-2-15(13)23-16/h4-6,13-16H,2-3,7-9H2,1H3,(H,20,21)
InChIKeyPNRXIGCADLCESJ-UHFFFAOYSA-N
XLogP2.77
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144299
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144599
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145066
N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144082
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145130
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 119144820
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144404
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144648
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433
N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144194
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145226

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144746) is N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCc1cc(F)cc(Br)c1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is PNRXIGCADLCESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O/c1-20-17(21-7-10-4-11(18)6-12(19)5-10)22-8-13-14(9-22)16-3-2-15(13)23-16/h4-6,13-16H,2-3,7-9H2,1H3,(H,20,21).
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 382.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).