1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate

C23H25FN2O3 — CID 66558160

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2cccc(Oc3ccc(F)cc3)c2)CC1)OC1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O3/c24-18-4-6-19(7-5-18)28-20-3-1-2-17(14-20)23(10-11-23)25-22(27)29-21-15-26-12-8-16(21)9-13-26/h1-7,14,16,21H,8-13,15H2,(H,25,27)
InChIKeyBHJQVTLWQHYLNT-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.43
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate (PubChem CID 66558160) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate
PubChem CID66558160
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2cccc(Oc3ccc(F)cc3)c2)CC1)OC1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O3/c24-18-4-6-19(7-5-18)28-20-3-1-2-17(14-20)23(10-11-23)25-22(27)29-21-15-26-12-8-16(21)9-13-26/h1-7,14,16,21H,8-13,15H2,(H,25,27)
InChIKeyBHJQVTLWQHYLNT-UHFFFAOYSA-N
XLogP4.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate (CID 66558160) is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate is O=C(NC1(c2cccc(Oc3ccc(F)cc3)c2)CC1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate?
The InChIKey is BHJQVTLWQHYLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-18-4-6-19(7-5-18)28-20-3-1-2-17(14-20)23(10-11-23)25-22(27)29-21-15-26-12-8-16(21)9-13-26/h1-7,14,16,21H,8-13,15H2,(H,25,27).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate has a molecular weight of 396.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[3-(4-fluorophenoxy)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 66558160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).