[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate

C25H28N2O4 — CID 172767093

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccc4c(c3)COC4)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H28N2O4/c28-25(31-24-13-27-8-5-16(24)6-9-27)26-22-7-10-30-23-12-18(3-4-21(22)23)17-1-2-19-14-29-15-20(19)11-17/h1-4,11-12,16,22,24H,5-10,13-15H2,(H,26,28)/t22?,24-/m1/s1
InChIKeyMLPIYWJKPDZQTG-SYIFMXBLSA-N
MW420.51 g/mol
LogP4.03
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 172767093) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID172767093
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccc4c(c3)COC4)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H28N2O4/c28-25(31-24-13-27-8-5-16(24)6-9-27)26-22-7-10-30-23-12-18(3-4-21(22)23)17-1-2-19-14-29-15-20(19)11-17/h1-4,11-12,16,22,24H,5-10,13-15H2,(H,26,28)/t22?,24-/m1/s1
InChIKeyMLPIYWJKPDZQTG-SYIFMXBLSA-N
XLogP4.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172679746
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172811423
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172809675
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172754412
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740410
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 175830566
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739684
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739508
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739665

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 172767093) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2cc(-c3ccc4c(c3)COC4)ccc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is MLPIYWJKPDZQTG-SYIFMXBLSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-25(31-24-13-27-8-5-16(24)6-9-27)26-22-7-10-30-23-12-18(3-4-21(22)23)17-1-2-19-14-29-15-20(19)11-17/h1-4,11-12,16,22,24H,5-10,13-15H2,(H,26,28)/t22?,24-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 172767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).