(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C21H22FN5 — CID 6895508

IUPAC(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1ccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C21H22FN5/c22-19-8-6-17(7-9-19)10-23-24-20(18-4-2-1-3-5-18)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2/b23-10+,24-20+
InChIKeyBJTNXUMNDNDFOK-QFZFXUDTSA-N
MW363.44 g/mol
LogP2.45
Rot. Bonds4

About (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 6895508) has the molecular formula C21H22FN5 and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID6895508
Molecular FormulaC21H22FN5
Molecular Weight363.44 g/mol
Exact Mass363.19
IUPAC Name(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1ccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C21H22FN5/c22-19-8-6-17(7-9-19)10-23-24-20(18-4-2-1-3-5-18)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2/b23-10+,24-20+
InChIKeyBJTNXUMNDNDFOK-QFZFXUDTSA-N
XLogP2.45
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 6895508) is (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is Fc1ccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1.
What is the InChIKey of (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is BJTNXUMNDNDFOK-QFZFXUDTSA-N. The full InChI is InChI=1S/C21H22FN5/c22-19-8-6-17(7-9-19)10-23-24-20(18-4-2-1-3-5-18)21-11-25-14-26(12-21)16-27(13-21)15-25/h1-10H,11-16H2/b23-10+,24-20+.
What are the key properties of (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 363.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 6895508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).