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

C29H37FN2O3 — CID 166127357

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1cccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)c1
InChIInChI=1S/C29H37FN2O3/c1-4-5-13-34-22-8-6-7-20(14-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-11-9-19(26)10-12-32/h6-8,14-16,19,26-27H,4-5,9-13,17-18H2,1-3H3,(H,31,33)/t26-,27+/m1/s1
InChIKeyOVVXYINOIKTGIN-SXOMAYOGSA-N
MW480.62 g/mol
LogP6.12
Rot. Bonds7

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 166127357) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID166127357
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1cccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)c1
InChIInChI=1S/C29H37FN2O3/c1-4-5-13-34-22-8-6-7-20(14-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-11-9-19(26)10-12-32/h6-8,14-16,19,26-27H,4-5,9-13,17-18H2,1-3H3,(H,31,33)/t26-,27+/m1/s1
InChIKeyOVVXYINOIKTGIN-SXOMAYOGSA-N
XLogP6.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 166127357) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-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-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CCCCOc1cccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)c1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is OVVXYINOIKTGIN-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-4-5-13-34-22-8-6-7-20(14-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-11-9-19(26)10-12-32/h6-8,14-16,19,26-27H,4-5,9-13,17-18H2,1-3H3,(H,31,33)/t26-,27+/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 480.62 g/mol, XLogP of 6.12, 7 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-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 166127357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).