[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone

C21H20FN5O — CID 98067004

IUPAC[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN5O/c22-17-6-4-14(5-7-17)16-11-19-8-9-20(12-16)27(19)21(28)15-2-1-3-18(10-15)26-13-23-24-25-26/h1-7,10,13,16,19-20H,8-9,11-12H2/t19-,20-/m0/s1
InChIKeyHNQGHZLUPUZPPG-PMACEKPBSA-N
MW377.42 g/mol
LogP3.35
Rot. Bonds3

About [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone

[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 98067004) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID98067004
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN5O/c22-17-6-4-14(5-7-17)16-11-19-8-9-20(12-16)27(19)21(28)15-2-1-3-18(10-15)26-13-23-24-25-26/h1-7,10,13,16,19-20H,8-9,11-12H2/t19-,20-/m0/s1
InChIKeyHNQGHZLUPUZPPG-PMACEKPBSA-N
XLogP3.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone
CID 143948110
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 46179590
(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066971
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-3-ylmethanone
CID 16674981
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 42535906
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 77401893
(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 75164100
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxy-3-methylphenyl)methanone
CID 77401889
6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 77401853
N-(dicyclopropylmethyl)-3-(tetrazol-1-yl)benzamide
CID 25492900

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 98067004) is [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is HNQGHZLUPUZPPG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-6-4-14(5-7-17)16-11-19-8-9-20(12-16)27(19)21(28)15-2-1-3-18(10-15)26-13-23-24-25-26/h1-7,10,13,16,19-20H,8-9,11-12H2/t19-,20-/m0/s1.
What are the key properties of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 377.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 98067004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).