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

C25H35FN2O3 — CID 146623645

IUPAC[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)C23CCC(c4ccc(OCC(=CF)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C25H35FN2O3/c1-30-22-3-2-14-28(17-22)23(29)25-11-8-24(9-12-25,10-13-25)20-4-6-21(7-5-20)31-18-19(15-26)16-27/h4-7,15,22H,2-3,8-14,16-18,27H2,1H3
InChIKeyIQVLBUMATYBSEI-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.11
Rot. Bonds7

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

[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone (PubChem CID 146623645) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
PubChem CID146623645
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)C23CCC(c4ccc(OCC(=CF)CN)cc4)(CC2)CC3)C1
InChIInChI=1S/C25H35FN2O3/c1-30-22-3-2-14-28(17-22)23(29)25-11-8-24(9-12-25,10-13-25)20-4-6-21(7-5-20)31-18-19(15-26)16-27/h4-7,15,22H,2-3,8-14,16-18,27H2,1H3
InChIKeyIQVLBUMATYBSEI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone?
The IUPAC name of [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone (CID 146623645) is [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone is COC1CCCN(C(=O)C23CCC(c4ccc(OCC(=CF)CN)cc4)(CC2)CC3)C1.
What is the InChIKey of [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone?
The InChIKey is IQVLBUMATYBSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-30-22-3-2-14-28(17-22)23(29)25-11-8-24(9-12-25,10-13-25)20-4-6-21(7-5-20)31-18-19(15-26)16-27/h4-7,15,22H,2-3,8-14,16-18,27H2,1H3.
What are the key properties of [4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone?
[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone 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-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 146623645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).