1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

C18H23FN2O — CID 87682041

IUPAC1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C18H23FN2O/c1-4-16(20-22-3)18-15(12-5-7-13(19)8-6-12)11-14-9-10-17(18)21(14)2/h5-8,14,17H,4,9-11H2,1-3H3/t14?,17-/m0/s1
InChIKeyKAQAMCJFOCBAKD-JRZJBTRGSA-N
MW302.39 g/mol
LogP3.86
Rot. Bonds4

About 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (PubChem CID 87682041) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
PubChem CID87682041
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C18H23FN2O/c1-4-16(20-22-3)18-15(12-5-7-13(19)8-6-12)11-14-9-10-17(18)21(14)2/h5-8,14,17H,4,9-11H2,1-3H3/t14?,17-/m0/s1
InChIKeyKAQAMCJFOCBAKD-JRZJBTRGSA-N
XLogP3.86
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The IUPAC name of 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (CID 87682041) is 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.
What is the SMILES notation for 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The canonical SMILES for 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is CCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1N2C.
What is the InChIKey of 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The InChIKey is KAQAMCJFOCBAKD-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-4-16(20-22-3)18-15(12-5-7-13(19)8-6-12)11-14-9-10-17(18)21(14)2/h5-8,14,17H,4,9-11H2,1-3H3/t14?,17-/m0/s1.
What are the key properties of 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine has a molecular weight of 302.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is sourced from PubChem (CID 87682041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).