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

C23H31FN2O3 — CID 146623561

IUPAC[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C23H31FN2O3/c1-28-20-14-26(15-20)21(27)23-9-6-22(7-10-23,8-11-23)18-2-4-19(5-3-18)29-16-17(12-24)13-25/h2-5,12,20H,6-11,13-16,25H2,1H3/b17-12+
InChIKeyJYILBRHVLRRQKT-SFQUDFHCSA-N
MW402.51 g/mol
LogP3.33
Rot. Bonds7

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

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 146623561) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID146623561
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C23H31FN2O3/c1-28-20-14-26(15-20)21(27)23-9-6-22(7-10-23,8-11-23)18-2-4-19(5-3-18)29-16-17(12-24)13-25/h2-5,12,20H,6-11,13-16,25H2,1H3/b17-12+
InChIKeyJYILBRHVLRRQKT-SFQUDFHCSA-N
XLogP3.33
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 146623443
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623817
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-methoxyphenyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623665
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
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652
[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 158285647
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
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]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone (CID 146623561) is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1.
What is the InChIKey of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is JYILBRHVLRRQKT-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-28-20-14-26(15-20)21(27)23-9-6-22(7-10-23,8-11-23)18-2-4-19(5-3-18)29-16-17(12-24)13-25/h2-5,12,20H,6-11,13-16,25H2,1H3/b17-12+.
What are the key properties of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 402.51 g/mol, XLogP of 3.33, 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]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 146623561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).