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

C27H33FN2O3 — CID 175822287

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)c(F)c1
InChIInChI=1S/C27H33FN2O3/c1-16-11-22-18(12-21(16)20-6-5-19(32-4)13-23(20)28)14-27(2,3)25(22)29-26(31)33-24-15-30-9-7-17(24)8-10-30/h5-6,11-13,17,24-25H,7-10,14-15H2,1-4H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyKVZLCGXBQNHXHT-DQEYMECFSA-N
MW452.57 g/mol
LogP5.25
Rot. Bonds4

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175822287) 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-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175822287
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)c(F)c1
InChIInChI=1S/C27H33FN2O3/c1-16-11-22-18(12-21(16)20-6-5-19(32-4)13-23(20)28)14-27(2,3)25(22)29-26(31)33-24-15-30-9-7-17(24)8-10-30/h5-6,11-13,17,24-25H,7-10,14-15H2,1-4H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyKVZLCGXBQNHXHT-DQEYMECFSA-N
XLogP5.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175822287) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate is COc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)c(F)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is KVZLCGXBQNHXHT-DQEYMECFSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-16-11-22-18(12-21(16)20-6-5-19(32-4)13-23(20)28)14-27(2,3)25(22)29-26(31)33-24-15-30-9-7-17(24)8-10-30/h5-6,11-13,17,24-25H,7-10,14-15H2,1-4H3,(H,29,31)/t24-,25-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.25, 4 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-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175822287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).