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

C23H24Cl2N2O3 — CID 172754412

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3cc(Cl)ccc3Cl)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H24Cl2N2O3/c24-16-2-4-19(25)18(12-16)15-1-3-17-20(7-10-29-21(17)11-15)26-23(28)30-22-13-27-8-5-14(22)6-9-27/h1-4,11-12,14,20,22H,5-10,13H2,(H,26,28)/t20?,22-/m1/s1
InChIKeyKUYFZMYUZIYHCJ-LWMIZPGFSA-N
MW447.36 g/mol
LogP5.30
Rot. Bonds3

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 172754412) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID172754412
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3cc(Cl)ccc3Cl)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H24Cl2N2O3/c24-16-2-4-19(25)18(12-16)15-1-3-17-20(7-10-29-21(17)11-15)26-23(28)30-22-13-27-8-5-14(22)6-9-27/h1-4,11-12,14,20,22H,5-10,13H2,(H,26,28)/t20?,22-/m1/s1
InChIKeyKUYFZMYUZIYHCJ-LWMIZPGFSA-N
XLogP5.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 172754412) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2cc(-c3cc(Cl)ccc3Cl)ccc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is KUYFZMYUZIYHCJ-LWMIZPGFSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c24-16-2-4-19(25)18(12-16)15-1-3-17-20(7-10-29-21(17)11-15)26-23(28)30-22-13-27-8-5-14(22)6-9-27/h1-4,11-12,14,20,22H,5-10,13H2,(H,26,28)/t20?,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 447.36 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 172754412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).