[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

C24H27ClN2O4 — CID 156740410

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)OCCC3NC(=O)O[C@H]2CN3CCC2CC3)c1Cl
InChIInChI=1S/C24H27ClN2O4/c1-29-20-4-2-3-17(23(20)25)16-5-6-18-19(9-12-30-21(18)13-16)26-24(28)31-22-14-27-10-7-15(22)8-11-27/h2-6,13,15,19,22H,7-12,14H2,1H3,(H,26,28)/t19?,22-/m0/s1
InChIKeyGYQOHHSIAQJDBA-BPARTEKVSA-N
MW442.94 g/mol
LogP4.66
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 156740410) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID156740410
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)OCCC3NC(=O)O[C@H]2CN3CCC2CC3)c1Cl
InChIInChI=1S/C24H27ClN2O4/c1-29-20-4-2-3-17(23(20)25)16-5-6-18-19(9-12-30-21(18)13-16)26-24(28)31-22-14-27-10-7-15(22)8-11-27/h2-6,13,15,19,22H,7-12,14H2,1H3,(H,26,28)/t19?,22-/m0/s1
InChIKeyGYQOHHSIAQJDBA-BPARTEKVSA-N
XLogP4.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.66
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-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172754412
[(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-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(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
[(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-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830621
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740379
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830440
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740418

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is COc1cccc(-c2ccc3c(c2)OCCC3NC(=O)O[C@H]2CN3CCC2CC3)c1Cl.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is GYQOHHSIAQJDBA-BPARTEKVSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-29-20-4-2-3-17(23(20)25)16-5-6-18-19(9-12-30-21(18)13-16)26-24(28)31-22-14-27-10-7-15(22)8-11-27/h2-6,13,15,19,22H,7-12,14H2,1H3,(H,26,28)/t19?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 442.94 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 156740410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).