4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride

C24H35ClFN3O2 — CID 146623532

IUPAC4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride
SMILESCl.NC/C(=C\F)CNc1ccc(C23CCC(C(=O)NC4CCOCC4)(CC2)CC3)cc1
InChIInChI=1S/C24H34FN3O2.ClH/c25-15-18(16-26)17-27-20-3-1-19(2-4-20)23-7-10-24(11-8-23,12-9-23)22(29)28-21-5-13-30-14-6-21;/h1-4,15,21,27H,5-14,16-17,26H2,(H,28,29);1H/b18-15+;
InChIKeySGJVJWSTGCOQFD-FLNCGGNMSA-N
MW452.01 g/mol
LogP4.22
Rot. Bonds7

About 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride

4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride (PubChem CID 146623532) has the molecular formula C24H35ClFN3O2 and a molecular weight of 452.01 g/mol. Its IUPAC name is 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride
PubChem CID146623532
Molecular FormulaC24H35ClFN3O2
Molecular Weight452.01 g/mol
Exact Mass451.24
IUPAC Name4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride
SMILESCl.NC/C(=C\F)CNc1ccc(C23CCC(C(=O)NC4CCOCC4)(CC2)CC3)cc1
InChIInChI=1S/C24H34FN3O2.ClH/c25-15-18(16-26)17-27-20-3-1-19(2-4-20)23-7-10-24(11-8-23,12-9-23)22(29)28-21-5-13-30-14-6-21;/h1-4,15,21,27H,5-14,16-17,26H2,(H,28,29);1H/b18-15+;
InChIKeySGJVJWSTGCOQFD-FLNCGGNMSA-N
XLogP4.22
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride?
The IUPAC name of 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride (CID 146623532) is 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride is Cl.NC/C(=C\F)CNc1ccc(C23CCC(C(=O)NC4CCOCC4)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride?
The InChIKey is SGJVJWSTGCOQFD-FLNCGGNMSA-N. The full InChI is InChI=1S/C24H34FN3O2.ClH/c25-15-18(16-26)17-27-20-3-1-19(2-4-20)23-7-10-24(11-8-23,12-9-23)22(29)28-21-5-13-30-14-6-21;/h1-4,15,21,27H,5-14,16-17,26H2,(H,28,29);1H/b18-15+;.
What are the key properties of 4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride?
4-[4-[[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride has a molecular weight of 452.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 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-enyl]amino]phenyl]-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide;hydrochloride is sourced from PubChem (CID 146623532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).