1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C22H22N8O3 — CID 90247563

IUPAC1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN2C[C@@H](c3ccc4nonc4c3)OC[C@@H]2C1
InChIInChI=1S/C22H22N8O3/c31-22(9-15-1-4-17(5-2-15)30-14-23-26-27-30)29-8-7-28-12-21(32-13-18(28)11-29)16-3-6-19-20(10-16)25-33-24-19/h1-6,10,14,18,21H,7-9,11-13H2/t18-,21-/m0/s1
InChIKeyVQKDGBJPAKRBPH-RXVVDRJESA-N
MW446.47 g/mol
LogP1.03
Rot. Bonds4

About 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 90247563) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID90247563
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN2C[C@@H](c3ccc4nonc4c3)OC[C@@H]2C1
InChIInChI=1S/C22H22N8O3/c31-22(9-15-1-4-17(5-2-15)30-14-23-26-27-30)29-8-7-28-12-21(32-13-18(28)11-29)16-3-6-19-20(10-16)25-33-24-19/h1-6,10,14,18,21H,7-9,11-13H2/t18-,21-/m0/s1
InChIKeyVQKDGBJPAKRBPH-RXVVDRJESA-N
XLogP1.03
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone with MolForge

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Related Compounds

5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 76900719
5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-chloro-3H-2-benzofuran-1-one
CID 76901097
4-methyl-5-[8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 123881133
1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 57331370
1-[(3R,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 161071858
1-[(3R,9aR)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197815
1-[(3R,9aR)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197792
1-[(3S,9aS)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197747
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 78129485
1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 122197778
1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 57331242

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 90247563) is 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN2C[C@@H](c3ccc4nonc4c3)OC[C@@H]2C1.
What is the InChIKey of 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is VQKDGBJPAKRBPH-RXVVDRJESA-N. The full InChI is InChI=1S/C22H22N8O3/c31-22(9-15-1-4-17(5-2-15)30-14-23-26-27-30)29-8-7-28-12-21(32-13-18(28)11-29)16-3-6-19-20(10-16)25-33-24-19/h1-6,10,14,18,21H,7-9,11-13H2/t18-,21-/m0/s1.
What are the key properties of 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 446.47 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 90247563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).