[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C26H31FN2O3 — CID 156739568

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1F
InChIInChI=1S/C26H31FN2O3/c1-26(2)14-18-13-17(19-5-4-6-21(31-3)23(19)27)7-8-20(18)24(26)28-25(30)32-22-15-29-11-9-16(22)10-12-29/h4-8,13,16,22,24H,9-12,14-15H2,1-3H3,(H,28,30)/t22-,24?/m1/s1
InChIKeyCVIJZXXUWAYBLR-LETIRJCYSA-N
MW438.54 g/mol
LogP4.95
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739568) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739568
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1F
InChIInChI=1S/C26H31FN2O3/c1-26(2)14-18-13-17(19-5-4-6-21(31-3)23(19)27)7-8-20(18)24(26)28-25(30)32-22-15-29-11-9-16(22)10-12-29/h4-8,13,16,22,24H,9-12,14-15H2,1-3H3,(H,28,30)/t22-,24?/m1/s1
InChIKeyCVIJZXXUWAYBLR-LETIRJCYSA-N
XLogP4.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739653
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766973
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739518
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822123
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766819
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739487
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739582
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739568) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is COc1cccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1F.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is CVIJZXXUWAYBLR-LETIRJCYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-26(2)14-18-13-17(19-5-4-6-21(31-3)23(19)27)7-8-20(18)24(26)28-25(30)32-22-15-29-11-9-16(22)10-12-29/h4-8,13,16,22,24H,9-12,14-15H2,1-3H3,(H,28,30)/t22-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 438.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).