2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone

C21H26FN3O — CID 143948109

IUPAC2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone
SMILES[H]/N=C(\C(=O)N1C2CCC1CC(c1ccc(F)cc1)C2)C1=C(N)CCCC1
InChIInChI=1S/C21H26FN3O/c22-15-7-5-13(6-8-15)14-11-16-9-10-17(12-14)25(16)21(26)20(24)18-3-1-2-4-19(18)23/h5-8,14,16-17,24H,1-4,9-12,23H2/b24-20-
InChIKeyQLYQBRNFTHFESV-GFMRDNFCSA-N
MW355.46 g/mol
LogP3.87
Rot. Bonds3

About 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone

2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone (PubChem CID 143948109) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone.

Molecular Properties

Compound Name2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone
PubChem CID143948109
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone
SMILES[H]/N=C(\C(=O)N1C2CCC1CC(c1ccc(F)cc1)C2)C1=C(N)CCCC1
InChIInChI=1S/C21H26FN3O/c22-15-7-5-13(6-8-15)14-11-16-9-10-17(12-14)25(16)21(26)20(24)18-3-1-2-4-19(18)23/h5-8,14,16-17,24H,1-4,9-12,23H2/b24-20-
InChIKeyQLYQBRNFTHFESV-GFMRDNFCSA-N
XLogP3.87
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone?
The IUPAC name of 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone (CID 143948109) is 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone.
What is the SMILES notation for 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone?
The canonical SMILES for 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone is [H]/N=C(\C(=O)N1C2CCC1CC(c1ccc(F)cc1)C2)C1=C(N)CCCC1.
What is the InChIKey of 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone?
The InChIKey is QLYQBRNFTHFESV-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H26FN3O/c22-15-7-5-13(6-8-15)14-11-16-9-10-17(12-14)25(16)21(26)20(24)18-3-1-2-4-19(18)23/h5-8,14,16-17,24H,1-4,9-12,23H2/b24-20-.
What are the key properties of 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone?
2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone has a molecular weight of 355.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone is sourced from PubChem (CID 143948109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).