9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H26F2N2O3 — CID 171954051

IUPAC9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26F2N2O3/c31-27-12-18(16-33)26(13-28(27)32)30(36)14-19-6-5-7-20(15-30)34(19)29(35)37-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,19-20,25,36H,5-7,14-15,17H2
InChIKeyVGPQFXHBNRFFFF-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.99
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954051) has the molecular formula C30H26F2N2O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954051
Molecular FormulaC30H26F2N2O3
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26F2N2O3/c31-27-12-18(16-33)26(13-28(27)32)30(36)14-19-6-5-7-20(15-30)34(19)29(35)37-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,19-20,25,36H,5-7,14-15,17H2
InChIKeyVGPQFXHBNRFFFF-UHFFFAOYSA-N
XLogP5.99
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960955
benzyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954052
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748
9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958226
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954065
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955169
9H-fluoren-9-ylmethyl 3-(4-fluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961523
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-(2-cyano-4,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965740
9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963622

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954051) is 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VGPQFXHBNRFFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O3/c31-27-12-18(16-33)26(13-28(27)32)30(36)14-19-6-5-7-20(15-30)34(19)29(35)37-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,19-20,25,36H,5-7,14-15,17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.99, 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-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).