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

C28H35FN2O3 — CID 156739495

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3ccc(OC)cc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H35FN2O3/c1-4-28(5-2)16-20-14-19(22-9-7-21(33-3)15-24(22)29)6-8-23(20)26(28)30-27(32)34-25-17-31-12-10-18(25)11-13-31/h6-9,14-15,18,25-26H,4-5,10-13,16-17H2,1-3H3,(H,30,32)/t25-,26?/m1/s1
InChIKeyAPRCLXJUZXRMLP-DCWQJPKNSA-N
MW466.60 g/mol
LogP5.73
Rot. Bonds6

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739495) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739495
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3ccc(OC)cc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H35FN2O3/c1-4-28(5-2)16-20-14-19(22-9-7-21(33-3)15-24(22)29)6-8-23(20)26(28)30-27(32)34-25-17-31-12-10-18(25)11-13-31/h6-9,14-15,18,25-26H,4-5,10-13,16-17H2,1-3H3,(H,30,32)/t25-,26?/m1/s1
InChIKeyAPRCLXJUZXRMLP-DCWQJPKNSA-N
XLogP5.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739563
[(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-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766900
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766877
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766953
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739874
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740006
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate (CID 156739495) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate is CCC1(CC)Cc2cc(-c3ccc(OC)cc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is APRCLXJUZXRMLP-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-4-28(5-2)16-20-14-19(22-9-7-21(33-3)15-24(22)29)6-8-23(20)26(28)30-27(32)34-25-17-31-12-10-18(25)11-13-31/h6-9,14-15,18,25-26H,4-5,10-13,16-17H2,1-3H3,(H,30,32)/t25-,26?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 466.60 g/mol, XLogP of 5.73, 6 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-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).