9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H29FN2O3 — CID 171940061

IUPAC9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C32H29FN2O3/c33-30-13-12-21(16-20(30)14-15-34)31(36)22-17-23-6-5-7-24(18-22)35(23)32(37)38-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-13,16,22-24,29H,5-7,14,17-19H2
InChIKeyKTRCXMAQMVSISN-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.66
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940061) has the molecular formula C32H29FN2O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940061
Molecular FormulaC32H29FN2O3
Molecular Weight508.59 g/mol
Exact Mass508.22
IUPAC Name9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C32H29FN2O3/c33-30-13-12-21(16-20(30)14-15-34)31(36)22-17-23-6-5-7-24(18-22)35(23)32(37)38-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-13,16,22-24,29H,5-7,14,17-19H2
InChIKeyKTRCXMAQMVSISN-UHFFFAOYSA-N
XLogP6.66
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
9H-fluoren-9-ylmethyl 3-[4-(cyanomethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946372
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117
9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941151
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942211
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-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945849

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940061) is 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KTRCXMAQMVSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O3/c33-30-13-12-21(16-20(30)14-15-34)31(36)22-17-23-6-5-7-24(18-22)35(23)32(37)38-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-13,16,22-24,29H,5-7,14,17-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).