N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide

C18H26FN3O3S — CID 72852202

IUPACN-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H26FN3O3S/c1-26(24,25)20-9-8-18(23)22-12-15-4-7-17(22)13-21(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17,20H,4,7-13H2,1H3/t15-,17+/m0/s1
InChIKeyLHRBLXBLUOAKGV-DOTOQJQBSA-N
MW383.49 g/mol
LogP1.19
Rot. Bonds6

About N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide

N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 72852202) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
PubChem CID72852202
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC NameN-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H26FN3O3S/c1-26(24,25)20-9-8-18(23)22-12-15-4-7-17(22)13-21(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17,20H,4,7-13H2,1H3/t15-,17+/m0/s1
InChIKeyLHRBLXBLUOAKGV-DOTOQJQBSA-N
XLogP1.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
3-ethoxy-1-[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133121454
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
CID 72883513
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 72842216
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72908243
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72872581
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72894396

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide (CID 72852202) is N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide is CS(=O)(=O)NCCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is LHRBLXBLUOAKGV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-26(24,25)20-9-8-18(23)22-12-15-4-7-17(22)13-21(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17,20H,4,7-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 383.49 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 72852202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).