[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone

C21H21N5O2 — CID 26348072

IUPAC[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H]4CC[C@H]3C4)cc(-n3cnnn3)c2)cc1
InChIInChI=1S/C21H21N5O2/c1-28-20-6-3-15(4-7-20)16-9-17(11-19(10-16)26-13-22-23-24-26)21(27)25-12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18H,2,5,8,12H2,1H3/t14-,18+/m1/s1
InChIKeyGTUAQLHRCAIUBS-KDOFPFPSSA-N
MW375.43 g/mol
LogP2.96
Rot. Bonds4

About [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone

[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone (PubChem CID 26348072) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
PubChem CID26348072
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H]4CC[C@H]3C4)cc(-n3cnnn3)c2)cc1
InChIInChI=1S/C21H21N5O2/c1-28-20-6-3-15(4-7-20)16-9-17(11-19(10-16)26-13-22-23-24-26)21(27)25-12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18H,2,5,8,12H2,1H3/t14-,18+/m1/s1
InChIKeyGTUAQLHRCAIUBS-KDOFPFPSSA-N
XLogP2.96
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone (CID 26348072) is [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone is COc1ccc(-c2cc(C(=O)N3C[C@@H]4CC[C@H]3C4)cc(-n3cnnn3)c2)cc1.
What is the InChIKey of [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is GTUAQLHRCAIUBS-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-28-20-6-3-15(4-7-20)16-9-17(11-19(10-16)26-13-22-23-24-26)21(27)25-12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18H,2,5,8,12H2,1H3/t14-,18+/m1/s1.
What are the key properties of [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 375.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 26348072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).