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

C21H22FN5O — CID 118592202

IUPAC[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone
SMILESO=C(C1C=CC=C(c2nn[nH]n2)C1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN5O/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/h1-7,15-16,18-19H,8-12H2,(H,23,24,25,26)/t15?,16?,18-,19+
InChIKeyUZOCOABTHBXFEX-JVPGXQPFSA-N
MW379.44 g/mol
LogP3.24
Rot. Bonds3

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

[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 118592202) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone
PubChem CID118592202
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone
SMILESO=C(C1C=CC=C(c2nn[nH]n2)C1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN5O/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/h1-7,15-16,18-19H,8-12H2,(H,23,24,25,26)/t15?,16?,18-,19+
InChIKeyUZOCOABTHBXFEX-JVPGXQPFSA-N
XLogP3.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone with MolForge

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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]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone (CID 118592202) is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone is O=C(C1C=CC=C(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]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is UZOCOABTHBXFEX-JVPGXQPFSA-N. The full InChI is InChI=1S/C21H22FN5O/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/h1-7,15-16,18-19H,8-12H2,(H,23,24,25,26)/t15?,16?,18-,19+.
What are the key properties of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone?
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 379.44 g/mol, XLogP of 3.24, 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]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 118592202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).