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

C29H37FN2O3 — CID 156739651

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C29H37FN2O3/c1-4-5-14-34-22-8-6-19(7-9-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-12-10-20(26)11-13-32/h6-9,15-16,20,26-27H,4-5,10-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1
InChIKeyHWLFGHKBFFSXMS-AVJYQCBHSA-N
MW480.62 g/mol
LogP6.12
Rot. Bonds7

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739651) 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-[5-(4-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-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739651
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C29H37FN2O3/c1-4-5-14-34-22-8-6-19(7-9-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-12-10-20(26)11-13-32/h6-9,15-16,20,26-27H,4-5,10-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1
InChIKeyHWLFGHKBFFSXMS-AVJYQCBHSA-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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Related Compounds

[(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
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(4-butoxyphenyl)-6-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822239
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 166127418
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739736
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127396
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822255
[(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-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766908
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175822232
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822112

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-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-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739651) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-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-[5-(4-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-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CCCCOc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is HWLFGHKBFFSXMS-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-4-5-14-34-22-8-6-19(7-9-22)23-15-21-17-29(2,3)27(24(21)16-25(23)30)31-28(33)35-26-18-32-12-10-20(26)11-13-32/h6-9,15-16,20,26-27H,4-5,10-14,17-18H2,1-3H3,(H,31,33)/t26-,27?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-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-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).