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

C25H27F3N2O3 — CID 175830500

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(F)c(F)cc3F)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H27F3N2O3/c1-25(2)13-32-21-9-15(17-10-19(27)20(28)11-18(17)26)3-4-16(21)23(25)29-24(31)33-22-12-30-7-5-14(22)6-8-30/h3-4,9-11,14,22-23H,5-8,12-13H2,1-2H3,(H,29,31)/t22-,23?/m0/s1
InChIKeyPBXOIUASUSQSSS-NQCNTLBGSA-N
MW460.50 g/mol
LogP5.05
Rot. Bonds3

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830500) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830500
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(F)c(F)cc3F)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H27F3N2O3/c1-25(2)13-32-21-9-15(17-10-19(27)20(28)11-18(17)26)3-4-16(21)23(25)29-24(31)33-22-12-30-7-5-14(22)6-8-30/h3-4,9-11,14,22-23H,5-8,12-13H2,1-2H3,(H,29,31)/t22-,23?/m0/s1
InChIKeyPBXOIUASUSQSSS-NQCNTLBGSA-N
XLogP5.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(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-[7-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830586
[(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-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740213
[(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-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830573
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740365

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3cc(F)c(F)cc3F)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is PBXOIUASUSQSSS-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-25(2)13-32-21-9-15(17-10-19(27)20(28)11-18(17)26)3-4-16(21)23(25)29-24(31)33-22-12-30-7-5-14(22)6-8-30/h3-4,9-11,14,22-23H,5-8,12-13H2,1-2H3,(H,29,31)/t22-,23?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 460.50 g/mol, XLogP of 5.05, 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-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).