4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide

C25H32FN3O — CID 134804399

IUPAC4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESO=C(CCC[C@H]1NC[C@@H]2CC1CN(Cc1ccccc1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C25H32FN3O/c26-23-11-9-19(10-12-23)14-28-25(30)8-4-7-24-22-13-21(15-27-24)17-29(18-22)16-20-5-2-1-3-6-20/h1-3,5-6,9-12,21-22,24,27H,4,7-8,13-18H2,(H,28,30)/t21-,22?,24+/m0/s1
InChIKeyFKKQLFADNOCORC-RRUPDEEPSA-N
MW409.55 g/mol
LogP3.72
Rot. Bonds8

About 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide

4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 134804399) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID134804399
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESO=C(CCC[C@H]1NC[C@@H]2CC1CN(Cc1ccccc1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C25H32FN3O/c26-23-11-9-19(10-12-23)14-28-25(30)8-4-7-24-22-13-21(15-27-24)17-29(18-22)16-20-5-2-1-3-6-20/h1-3,5-6,9-12,21-22,24,27H,4,7-8,13-18H2,(H,28,30)/t21-,22?,24+/m0/s1
InChIKeyFKKQLFADNOCORC-RRUPDEEPSA-N
XLogP3.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
CID 163339866
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
CID 171154263
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195321
N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156595
N-(2,2-dimethylpropyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156603
N-(2,2-dimethylpropyl)-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703123
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 134804399) is 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is O=C(CCC[C@H]1NC[C@@H]2CC1CN(Cc1ccccc1)C2)NCc1ccc(F)cc1.
What is the InChIKey of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is FKKQLFADNOCORC-RRUPDEEPSA-N. The full InChI is InChI=1S/C25H32FN3O/c26-23-11-9-19(10-12-23)14-28-25(30)8-4-7-24-22-13-21(15-27-24)17-29(18-22)16-20-5-2-1-3-6-20/h1-3,5-6,9-12,21-22,24,27H,4,7-8,13-18H2,(H,28,30)/t21-,22?,24+/m0/s1.
What are the key properties of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 409.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 134804399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).