1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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

C22H23N9O3 — CID 71603797

IUPAC1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2nonc12
InChIInChI=1S/C22H23N9O3/c1-14-17(3-4-18-22(14)26-34-25-18)19-11-29-6-7-30(10-16(29)12-33-19)21(32)8-15-2-5-20(23-9-15)31-13-24-27-28-31/h2-5,9,13,16,19H,6-8,10-12H2,1H3/t16-,19-/m0/s1
InChIKeyQWGLRNWFBYGMSI-LPHOPBHVSA-N
MW461.49 g/mol
LogP0.73
Rot. Bonds4

About 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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

1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 (PubChem CID 71603797) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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.

Molecular Properties

Compound Name1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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
PubChem CID71603797
Molecular FormulaC22H23N9O3
Molecular Weight461.49 g/mol
Exact Mass461.19
IUPAC Name1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2nonc12
InChIInChI=1S/C22H23N9O3/c1-14-17(3-4-18-22(14)26-34-25-18)19-11-29-6-7-30(10-16(29)12-33-19)21(32)8-15-2-5-20(23-9-15)31-13-24-27-28-31/h2-5,9,13,16,19H,6-8,10-12H2,1H3/t16-,19-/m0/s1
InChIKeyQWGLRNWFBYGMSI-LPHOPBHVSA-N
XLogP0.73
TPSA128.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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?
The IUPAC name of 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 71603797) is 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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.
What is the SMILES notation for 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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?
The canonical SMILES for 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 is Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2nonc12.
What is the InChIKey of 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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?
The InChIKey is QWGLRNWFBYGMSI-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-14-17(3-4-18-22(14)26-34-25-18)19-11-29-6-7-30(10-16(29)12-33-19)21(32)8-15-2-5-20(23-9-15)31-13-24-27-28-31/h2-5,9,13,16,19H,6-8,10-12H2,1H3/t16-,19-/m0/s1.
What are the key properties of 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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?
1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 has a molecular weight of 461.49 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9aS)-3-(4-methyl-2,1,3-benzoxadiazol-5-yl)-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 is sourced from PubChem (CID 71603797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).