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

C21H21N5O2 — CID 42482154

IUPAC[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2C3)cc(-n2cnnn2)c1
InChIInChI=1S/C21H21N5O2/c1-28-20-5-3-2-4-19(20)15-9-16(11-18(10-15)26-13-22-23-24-26)21(27)25-12-14-6-7-17(25)8-14/h2-5,9-11,13-14,17H,6-8,12H2,1H3/t14-,17+/m0/s1
InChIKeyYNDSONNANZQAFC-WMLDXEAASA-N
MW375.43 g/mol
LogP2.96
Rot. Bonds4

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

[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone (PubChem CID 42482154) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
PubChem CID42482154
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2C3)cc(-n2cnnn2)c1
InChIInChI=1S/C21H21N5O2/c1-28-20-5-3-2-4-19(20)15-9-16(11-18(10-15)26-13-22-23-24-26)21(27)25-12-14-6-7-17(25)8-14/h2-5,9-11,13-14,17H,6-8,12H2,1H3/t14-,17+/m0/s1
InChIKeyYNDSONNANZQAFC-WMLDXEAASA-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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Related Compounds

[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(4-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone
CID 26348072
2-azabicyclo[2.2.1]heptan-2-yl-[3-(4-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methanone
CID 56860714
3-(5-chloro-2-methoxyphenyl)-5-(tetrazol-1-yl)benzoic acid
CID 67316008
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-5-(tetrazol-1-yl)benzamide
CID 25252950
[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 26343432
[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 26343434
N-[(1R)-1-(furan-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-5-(tetrazol-1-yl)benzamide
CID 42248350
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
(2-methylpiperidin-1-yl)-[3-quinolin-5-yl-5-(tetrazol-1-yl)phenyl]methanone
CID 45196482
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylphenyl)-5-(tetrazol-1-yl)benzamide
CID 25252796
N,N-diethyl-3-(tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
CID 42421765
ethyl 3-[[3-(5-chloro-2-methoxyphenyl)-5-(tetrazol-1-yl)benzoyl]amino]propanoate
CID 56858702

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone (CID 42482154) is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone is COc1ccccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2C3)cc(-n2cnnn2)c1.
What is the InChIKey of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is YNDSONNANZQAFC-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21N5O2/c1-28-20-5-3-2-4-19(20)15-9-16(11-18(10-15)26-13-22-23-24-26)21(27)25-12-14-6-7-17(25)8-14/h2-5,9-11,13-14,17H,6-8,12H2,1H3/t14-,17+/m0/s1.
What are the key properties of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone?
[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-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 [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 42482154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).