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

C24H27FN2O3 — CID 66558162

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate
SMILESCOc1cc(-c2ccc(C3(NC(=O)OC4CN5CCC4CC5)CC3)cc2)ccc1F
InChIInChI=1S/C24H27FN2O3/c1-29-21-14-18(4-7-20(21)25)16-2-5-19(6-3-16)24(10-11-24)26-23(28)30-22-15-27-12-8-17(22)9-13-27/h2-7,14,17,22H,8-13,15H2,1H3,(H,26,28)
InChIKeyYZIAQJHVEBCFGY-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.31
Rot. Bonds5

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

1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate (PubChem CID 66558162) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate
PubChem CID66558162
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate
SMILESCOc1cc(-c2ccc(C3(NC(=O)OC4CN5CCC4CC5)CC3)cc2)ccc1F
InChIInChI=1S/C24H27FN2O3/c1-29-21-14-18(4-7-20(21)25)16-2-5-19(6-3-16)24(10-11-24)26-23(28)30-22-15-27-12-8-17(22)9-13-27/h2-7,14,17,22H,8-13,15H2,1H3,(H,26,28)
InChIKeyYZIAQJHVEBCFGY-UHFFFAOYSA-N
XLogP4.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate (CID 66558162) is 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate is COc1cc(-c2ccc(C3(NC(=O)OC4CN5CCC4CC5)CC3)cc2)ccc1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate?
The InChIKey is YZIAQJHVEBCFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-29-21-14-18(4-7-20(21)25)16-2-5-19(6-3-16)24(10-11-24)26-23(28)30-22-15-27-12-8-17(22)9-13-27/h2-7,14,17,22H,8-13,15H2,1H3,(H,26,28).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate has a molecular weight of 410.49 g/mol, XLogP of 4.31, 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-[4-(4-fluoro-3-methoxyphenyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 66558162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).