4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide

C25H35FN2O3 — CID 146623545

IUPAC4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCN(C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2)C1CCOCC1
InChIInChI=1S/C25H35FN2O3/c1-28(21-6-14-30-15-7-21)23(29)25-11-8-24(9-12-25,10-13-25)20-2-4-22(5-3-20)31-18-19(16-26)17-27/h2-5,16,21H,6-15,17-18,27H2,1H3/b19-16+
InChIKeyFABDTWLGIPEDIF-KNTRCKAVSA-N
MW430.56 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623545) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID146623545
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCN(C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2)C1CCOCC1
InChIInChI=1S/C25H35FN2O3/c1-28(21-6-14-30-15-7-21)23(29)25-11-8-24(9-12-25,10-13-25)20-2-4-22(5-3-20)31-18-19(16-26)17-27/h2-5,16,21H,6-15,17-18,27H2,1H3/b19-16+
InChIKeyFABDTWLGIPEDIF-KNTRCKAVSA-N
XLogP4.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623606
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 146623443
[3-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 146623724
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
CID 146623561
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623587
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
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
2-[[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623527
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-methoxyphenyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623665
[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
CID 146623645
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623650
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 146623545) is 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-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-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide is CN(C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2)C1CCOCC1.
What is the InChIKey of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is FABDTWLGIPEDIF-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-28(21-6-14-30-15-7-21)23(29)25-11-8-24(9-12-25,10-13-25)20-2-4-22(5-3-20)31-18-19(16-26)17-27/h2-5,16,21H,6-15,17-18,27H2,1H3/b19-16+.
What are the key properties of 4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 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-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).