[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C25H28Cl2N2O3 — CID 175830610

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(Cl)ccc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H28Cl2N2O3/c1-25(2)14-31-21-11-16(19-12-17(26)4-6-20(19)27)3-5-18(21)23(25)28-24(30)32-22-13-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m0/s1
InChIKeyAELSFNZUADQOQB-NQCNTLBGSA-N
MW475.42 g/mol
LogP5.94
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830610) has the molecular formula C25H28Cl2N2O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830610
Molecular FormulaC25H28Cl2N2O3
Molecular Weight475.42 g/mol
Exact Mass474.15
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(Cl)ccc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H28Cl2N2O3/c1-25(2)14-31-21-11-16(19-12-17(26)4-6-20(19)27)3-5-18(21)23(25)28-24(30)32-22-13-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m0/s1
InChIKeyAELSFNZUADQOQB-NQCNTLBGSA-N
XLogP5.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740168
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740175
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740135
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830473
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(4-propan-2-ylphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830461
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3,3-dimethyl-7-naphthalen-1-yl-2,4-dihydrochromen-4-yl)carbamate
CID 156740433
[(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-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172754412
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830586

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 175830610) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3cc(Cl)ccc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is AELSFNZUADQOQB-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H28Cl2N2O3/c1-25(2)14-31-21-11-16(19-12-17(26)4-6-20(19)27)3-5-18(21)23(25)28-24(30)32-22-13-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 475.42 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).