[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

C23H29FN2O3 — CID 146623724

IUPAC[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
SMILESNCC(=CF)COc1ccc(C23CC(C(=O)N4CC5(CCOCC5)C4)(C2)C3)cc1
InChIInChI=1S/C23H29FN2O3/c24-9-17(10-25)11-29-19-3-1-18(2-4-19)22-12-23(13-22,14-22)20(27)26-15-21(16-26)5-7-28-8-6-21/h1-4,9H,5-8,10-16,25H2
InChIKeyWPTLICXKJSJAEZ-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.94
Rot. Bonds6

About [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

[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 (PubChem CID 146623724) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146623724
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[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
SMILESNCC(=CF)COc1ccc(C23CC(C(=O)N4CC5(CCOCC5)C4)(C2)C3)cc1
InChIInChI=1S/C23H29FN2O3/c24-9-17(10-25)11-29-19-3-1-18(2-4-19)22-12-23(13-22,14-22)20(27)26-15-21(16-26)5-7-28-8-6-21/h1-4,9H,5-8,10-16,25H2
InChIKeyWPTLICXKJSJAEZ-UHFFFAOYSA-N
XLogP2.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 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-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
CID 146623838
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]-(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-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 146623443
[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-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
CID 146623645
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-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
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-(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NCC(=CF)COc1ccc(C23CC(C(=O)N4CC5(CCOCC5)C4)(C2)C3)cc1.
What is the InChIKey of [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?
The InChIKey is WPTLICXKJSJAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c24-9-17(10-25)11-29-19-3-1-18(2-4-19)22-12-23(13-22,14-22)20(27)26-15-21(16-26)5-7-28-8-6-21/h1-4,9H,5-8,10-16,25H2.
What are the key properties of [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?
[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 has a molecular weight of 400.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146623724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).