1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone

C17H21FN6O — CID 72883513

IUPAC1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H21FN6O/c18-15-4-1-13(2-5-15)7-22-8-14-3-6-16(10-22)24(9-14)17(25)11-23-12-19-20-21-23/h1-2,4-5,12,14,16H,3,6-11H2/t14-,16+/m0/s1
InChIKeyDYHSHECMMNAZSC-GOEBONIOSA-N
MW344.39 g/mol
LogP0.94
Rot. Bonds4

About 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone

1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 72883513) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID72883513
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H21FN6O/c18-15-4-1-13(2-5-15)7-22-8-14-3-6-16(10-22)24(9-14)17(25)11-23-12-19-20-21-23/h1-2,4-5,12,14,16H,3,6-11H2/t14-,16+/m0/s1
InChIKeyDYHSHECMMNAZSC-GOEBONIOSA-N
XLogP0.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(1S,5R)-6-[2-(tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72868801
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]-2-pyridin-3-ylethanone
CID 72882321
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
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
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
CID 72852202
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72889602
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
[(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
(1R,5R)-N,N-dimethyl-6-[4-(tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72851895
2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone
CID 72901959
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone (CID 72883513) is 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is DYHSHECMMNAZSC-GOEBONIOSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-15-4-1-13(2-5-15)7-22-8-14-3-6-16(10-22)24(9-14)17(25)11-23-12-19-20-21-23/h1-2,4-5,12,14,16H,3,6-11H2/t14-,16+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone?
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 344.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 72883513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).