4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride

C18H26ClFN4O2 — CID 68523591

IUPAC4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCCN2CC3CN(CCCN)CC(C2)O3)c(F)c1
InChIInChI=1S/C18H25FN4O2.ClH/c19-17-8-14(9-21)2-3-18(17)24-7-6-23-12-15-10-22(5-1-4-20)11-16(13-23)25-15;/h2-3,8,15-16H,1,4-7,10-13,20H2;1H
InChIKeySNMSOUZWMHNZKD-UHFFFAOYSA-N
MW384.88 g/mol
LogP1.23
Rot. Bonds7

About 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride

4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride (PubChem CID 68523591) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
PubChem CID68523591
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Name4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCCN2CC3CN(CCCN)CC(C2)O3)c(F)c1
InChIInChI=1S/C18H25FN4O2.ClH/c19-17-8-14(9-21)2-3-18(17)24-7-6-23-12-15-10-22(5-1-4-20)11-16(13-23)25-15;/h2-3,8,15-16H,1,4-7,10-13,20H2;1H
InChIKeySNMSOUZWMHNZKD-UHFFFAOYSA-N
XLogP1.23
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride?
The IUPAC name of 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride (CID 68523591) is 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride is Cl.N#Cc1ccc(OCCN2CC3CN(CCCN)CC(C2)O3)c(F)c1.
What is the InChIKey of 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride?
The InChIKey is SNMSOUZWMHNZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2.ClH/c19-17-8-14(9-21)2-3-18(17)24-7-6-23-12-15-10-22(5-1-4-20)11-16(13-23)25-15;/h2-3,8,15-16H,1,4-7,10-13,20H2;1H.
What are the key properties of 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride?
4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride has a molecular weight of 384.88 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 68523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).