5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one

C24H25N7O4 — CID 71604125

IUPAC5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-15-18(3-4-19-20(15)13-35-24(19)33)21-11-29-6-7-30(10-17(29)12-34-21)23(32)8-16-2-5-22(25-9-16)31-14-26-27-28-31/h2-5,9,14,17,21H,6-8,10-13H2,1H3/t17-,21+/m1/s1
InChIKeyYPUSXXSDSCDEJP-UTKZUKDTSA-N
MW475.51 g/mol
LogP0.86
Rot. Bonds4

About 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one

5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71604125) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71604125
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-15-18(3-4-19-20(15)13-35-24(19)33)21-11-29-6-7-30(10-17(29)12-34-21)23(32)8-16-2-5-22(25-9-16)31-14-26-27-28-31/h2-5,9,14,17,21H,6-8,10-13H2,1H3/t17-,21+/m1/s1
InChIKeyYPUSXXSDSCDEJP-UTKZUKDTSA-N
XLogP0.86
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one (CID 71604125) is 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is YPUSXXSDSCDEJP-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-15-18(3-4-19-20(15)13-35-24(19)33)21-11-29-6-7-30(10-17(29)12-34-21)23(32)8-16-2-5-22(25-9-16)31-14-26-27-28-31/h2-5,9,14,17,21H,6-8,10-13H2,1H3/t17-,21+/m1/s1.
What are the key properties of 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one?
5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 475.51 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aR)-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]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71604125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).