9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H27FN2O3 — CID 171960955

IUPAC9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1F
InChIInChI=1S/C30H27FN2O3/c31-28-19(17-32)7-5-14-27(28)30(35)15-20-8-6-9-21(16-30)33(20)29(34)36-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-5,7,10-14,20-21,26,35H,6,8-9,15-16,18H2
InChIKeyYTSKVQRYIKQKHO-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.85
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960955) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960955
Molecular FormulaC30H27FN2O3
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1F
InChIInChI=1S/C30H27FN2O3/c31-28-19(17-32)7-5-14-27(28)30(35)15-20-8-6-9-21(16-30)33(20)29(34)36-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-5,7,10-14,20-21,26,35H,6,8-9,15-16,18H2
InChIKeyYTSKVQRYIKQKHO-UHFFFAOYSA-N
XLogP5.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
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-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954673
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-(2-cyanophenyl)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953630
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-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
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-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958051
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953755
9H-fluoren-9-ylmethyl 3-[2-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960955) is 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YTSKVQRYIKQKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c31-28-19(17-32)7-5-14-27(28)30(35)15-20-8-6-9-21(16-30)33(20)29(34)36-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-5,7,10-14,20-21,26,35H,6,8-9,15-16,18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 5.85, 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-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).