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

C19H23F2N3O — CID 119160750

IUPACN-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(/NC1CC1c1c(F)cccc1F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H23F2N3O/c1-22-19(24-8-11-12(9-24)17-6-5-16(11)25-17)23-15-7-10(15)18-13(20)3-2-4-14(18)21/h2-4,10-12,15-17H,5-9H2,1H3,(H,22,23)
InChIKeyIDDCMNIAKVHJGG-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.51
Rot. Bonds2

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

N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119160750) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119160750
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC NameN-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(/NC1CC1c1c(F)cccc1F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H23F2N3O/c1-22-19(24-8-11-12(9-24)17-6-5-16(11)25-17)23-15-7-10(15)18-13(20)3-2-4-14(18)21/h2-4,10-12,15-17H,5-9H2,1H3,(H,22,23)
InChIKeyIDDCMNIAKVHJGG-UHFFFAOYSA-N
XLogP2.51
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.51
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'}

Analyze N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119160750) is N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(/NC1CC1c1c(F)cccc1F)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is IDDCMNIAKVHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-22-19(24-8-11-12(9-24)17-6-5-16(11)25-17)23-15-7-10(15)18-13(20)3-2-4-14(18)21/h2-4,10-12,15-17H,5-9H2,1H3,(H,22,23).
What are the key properties of N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 347.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119160750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).