6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine

C22H18F3N7O — CID 162722688

About 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine

6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine (PubChem CID 162722688) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine
• PubChem CID: 162722688
• Molecular Formula: C22H18F3N7O
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.15
• IUPAC Name: 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine
• SMILES: C=NN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)/N=C(\C)c1ccc2c(N)nccc2c1
• InChI: InChI=1S/C22H18F3N7O/c1-12(13-5-6-17-14(9-13)7-8-28-20(17)26)31-32(27-2)11-16-4-3-15(10-18(16)23)21-29-30-22(33-21)19(24)25/h3-10,19H,2,11H2,1H3,(H2,26,28)/b31-12+
• InChIKey: KCWUSHPJPJRGND-KLPHOBTLSA-N
• XLogP: 4.79
• TPSA: 105.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine?

The IUPAC name of 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine (CID 162722688) is 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine.

What is the SMILES notation for 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine?

The canonical SMILES for 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine is C=NN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)/N=C(\C)c1ccc2c(N)nccc2c1.

What is the InChIKey of 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine?

The InChIKey is KCWUSHPJPJRGND-KLPHOBTLSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-12(13-5-6-17-14(9-13)7-8-28-20(17)26)31-32(27-2)11-16-4-3-15(10-18(16)23)21-29-30-22(33-21)19(24)25/h3-10,19H,2,11H2,1H3,(H2,26,28)/b31-12+.

What are the key properties of 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine?

6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine has a molecular weight of 453.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(methylideneamino)amino]-C-methylcarbonimidoyl]isoquinolin-1-amine is sourced from PubChem (CID 162722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).