9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H24F2N2O3 — CID 171954065

IUPAC9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1c(F)cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C29H24F2N2O3/c30-26-11-17(12-27(31)24(26)15-32)29(35)13-18-9-10-19(14-29)33(18)28(34)36-16-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-8,11-12,18-19,25,35H,9-10,13-14,16H2
InChIKeyBLGXCZAITKWLLA-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.60
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171954065) has the molecular formula C29H24F2N2O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171954065
Molecular FormulaC29H24F2N2O3
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1c(F)cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C29H24F2N2O3/c30-26-11-17(12-27(31)24(26)15-32)29(35)13-18-9-10-19(14-29)33(18)28(34)36-16-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-8,11-12,18-19,25,35H,9-10,13-14,16H2
InChIKeyBLGXCZAITKWLLA-UHFFFAOYSA-N
XLogP5.60
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954265
9H-fluoren-9-ylmethyl 3-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954935
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-amino-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936470
9H-fluoren-9-ylmethyl 3-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171954065) is 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1c(F)cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BLGXCZAITKWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O3/c30-26-11-17(12-27(31)24(26)15-32)29(35)13-18-9-10-19(14-29)33(18)28(34)36-16-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-8,11-12,18-19,25,35H,9-10,13-14,16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171954065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).