[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone

C24H33FN2O3 — CID 146623443

IUPAC[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C24H33FN2O3/c1-18-16-29-13-12-27(18)22(28)24-9-6-23(7-10-24,8-11-24)20-2-4-21(5-3-20)30-17-19(14-25)15-26/h2-5,14,18H,6-13,15-17,26H2,1H3/b19-14+/t18-,23?,24?/m0/s1
InChIKeyRSTPHIOVHBCVLN-UASNHXDESA-N
MW416.54 g/mol
LogP3.72
Rot. Bonds6

About [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 146623443) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID146623443
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Name[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2
InChIInChI=1S/C24H33FN2O3/c1-18-16-29-13-12-27(18)22(28)24-9-6-23(7-10-24,8-11-24)20-2-4-21(5-3-20)30-17-19(14-25)15-26/h2-5,14,18H,6-13,15-17,26H2,1H3/b19-14+/t18-,23?,24?/m0/s1
InChIKeyRSTPHIOVHBCVLN-UASNHXDESA-N
XLogP3.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone with MolForge

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Related Compounds

[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-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623545
[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
CID 146623645
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
CID 146623594
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
CID 146623838
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]quinolin-2-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 146492751
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623606
[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]-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-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623590
2-[[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623527

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 146623443) is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone is C[C@H]1COCCN1C(=O)C12CCC(c3ccc(OC/C(=C/F)CN)cc3)(CC1)CC2.
What is the InChIKey of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is RSTPHIOVHBCVLN-UASNHXDESA-N. The full InChI is InChI=1S/C24H33FN2O3/c1-18-16-29-13-12-27(18)22(28)24-9-6-23(7-10-24,8-11-24)20-2-4-21(5-3-20)30-17-19(14-25)15-26/h2-5,14,18H,6-13,15-17,26H2,1H3/b19-14+/t18-,23?,24?/m0/s1.
What are the key properties of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 416.54 g/mol, XLogP of 3.72, 6 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]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 146623443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).