4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide

C27H37FN2O3 — CID 146623639

IUPAC4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCOC5(CCC5)C4)(CC2)CC3)cc1
InChIInChI=1S/C27H37FN2O3/c28-17-20(18-29)19-32-23-4-2-21(3-5-23)25-9-12-26(13-10-25,14-11-25)24(31)30-22-6-15-33-27(16-22)7-1-8-27/h2-5,17,22H,1,6-16,18-19,29H2,(H,30,31)/b20-17+
InChIKeyGXECVNHHCNCULE-LVZFUZTISA-N
MW456.60 g/mol
LogP4.69
Rot. Bonds7

About 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623639) has the molecular formula C27H37FN2O3 and a molecular weight of 456.60 g/mol. Its IUPAC name is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623639
Molecular FormulaC27H37FN2O3
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESNC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCOC5(CCC5)C4)(CC2)CC3)cc1
InChIInChI=1S/C27H37FN2O3/c28-17-20(18-29)19-32-23-4-2-21(3-5-23)25-9-12-26(13-10-25,14-11-25)24(31)30-22-6-15-33-27(16-22)7-1-8-27/h2-5,17,22H,1,6-16,18-19,29H2,(H,30,31)/b20-17+
InChIKeyGXECVNHHCNCULE-LVZFUZTISA-N
XLogP4.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

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N-[3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]propyl]adamantane-1-carboxamide
CID 145978277
cis-2-adamantan-1-yl-N-[4-(4-fluorophenoxy)cyclohexyl]acetamide
CID 16756387
4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
CID 127025119
3-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-oxo-propionamide
CID 44590338
N-[2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
CID 56596346
3-(4-phenylmethoxyphenyl)-N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]propanamide
CID 156010638
N-{1-[4-(propan-2-yl)phenoxy]propan-2-yl}adamantane-1-carboxamide
CID 2892899
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
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N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}adamantane-1-carboxamide
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3-(2-fluorophenyl)-N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 146623639) is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide is NC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCOC5(CCC5)C4)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is GXECVNHHCNCULE-LVZFUZTISA-N. The full InChI is InChI=1S/C27H37FN2O3/c28-17-20(18-29)19-32-23-4-2-21(3-5-23)25-9-12-26(13-10-25,14-11-25)24(31)30-22-6-15-33-27(16-22)7-1-8-27/h2-5,17,22H,1,6-16,18-19,29H2,(H,30,31)/b20-17+.
What are the key properties of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 456.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).