[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

C21H20FN5O — CID 46179590

IUPAC[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nn[nH]n2)c1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN5O/c22-17-6-4-13(5-7-17)16-11-18-8-9-19(12-16)27(18)21(28)15-3-1-2-14(10-15)20-23-25-26-24-20/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,24,25,26)/t16?,18-,19+
InChIKeyIXFLNGMIBSBQSE-JLYLLQBASA-N
MW377.42 g/mol
LogP3.56
Rot. Bonds3

About [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 46179590) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID46179590
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nn[nH]n2)c1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN5O/c22-17-6-4-13(5-7-17)16-11-18-8-9-19(12-16)27(18)21(28)15-3-1-2-14(10-15)20-23-25-26-24-20/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,24,25,26)/t16?,18-,19+
InChIKeyIXFLNGMIBSBQSE-JLYLLQBASA-N
XLogP3.56
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (CID 46179590) is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is O=C(c1cccc(-c2nn[nH]n2)c1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is IXFLNGMIBSBQSE-JLYLLQBASA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-6-4-13(5-7-17)16-11-18-8-9-19(12-16)27(18)21(28)15-3-1-2-14(10-15)20-23-25-26-24-20/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,24,25,26)/t16?,18-,19+.
What are the key properties of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 377.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 46179590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).