tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C36H39F2N3O4 — CID 135339547

IUPACtert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(=O)OC(C)(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C36H39F2N3O4/c1-35(2,3)45-34(43)40-25-17-26-10-11-27(18-25)41(26)33(42)23-9-13-28(29-12-6-21(14-32(29)38)19-36(4,5)44)30(15-23)22-7-8-24(20-39)31(37)16-22/h6-9,12-16,25-27,44H,10-11,17-19H2,1-5H3,(H,40,43)
InChIKeyJZIWAFQOFIUXCU-UHFFFAOYSA-N
MW615.72 g/mol
LogP7.14
Rot. Bonds6

About tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135339547) has the molecular formula C36H39F2N3O4 and a molecular weight of 615.72 g/mol. Its IUPAC name is tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135339547
Molecular FormulaC36H39F2N3O4
Molecular Weight615.72 g/mol
Exact Mass615.29
IUPAC Nametert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(=O)OC(C)(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C36H39F2N3O4/c1-35(2,3)45-34(43)40-25-17-26-10-11-27(18-25)41(26)33(42)23-9-13-28(29-12-6-21(14-32(29)38)19-36(4,5)44)30(15-23)22-7-8-24(20-39)31(37)16-22/h6-9,12-16,25-27,44H,10-11,17-19H2,1-5H3,(H,40,43)
InChIKeyJZIWAFQOFIUXCU-UHFFFAOYSA-N
XLogP7.14
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135339547) is tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(O)Cc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(=O)OC(C)(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is JZIWAFQOFIUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N3O4/c1-35(2,3)45-34(43)40-25-17-26-10-11-27(18-25)41(26)33(42)23-9-13-28(29-12-6-21(14-32(29)38)19-36(4,5)44)30(15-23)22-7-8-24(20-39)31(37)16-22/h6-9,12-16,25-27,44H,10-11,17-19H2,1-5H3,(H,40,43).
What are the key properties of tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 615.72 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135339547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).