[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C27H33FN2O3 — CID 175766637

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C27H33FN2O3/c1-4-32-20-7-5-17(6-8-20)21-13-19-15-27(2,3)25(22(19)14-23(21)28)29-26(31)33-24-16-30-11-9-18(24)10-12-30/h5-8,13-14,18,24-25H,4,9-12,15-16H2,1-3H3,(H,29,31)/t24-,25?/m0/s1
InChIKeyBIJMJPXNPQGHRV-SKCDSABHSA-N
MW452.57 g/mol
LogP5.34
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766637) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766637
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C27H33FN2O3/c1-4-32-20-7-5-17(6-8-20)21-13-19-15-27(2,3)25(22(19)14-23(21)28)29-26(31)33-24-16-30-11-9-18(24)10-12-30/h5-8,13-14,18,24-25H,4,9-12,15-16H2,1-3H3,(H,29,31)/t24-,25?/m0/s1
InChIKeyBIJMJPXNPQGHRV-SKCDSABHSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766637) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is BIJMJPXNPQGHRV-SKCDSABHSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-4-32-20-7-5-17(6-8-20)21-13-19-15-27(2,3)25(22(19)14-23(21)28)29-26(31)33-24-16-30-11-9-18(24)10-12-30/h5-8,13-14,18,24-25H,4,9-12,15-16H2,1-3H3,(H,29,31)/t24-,25?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.34, 5 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-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).