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

C25H26N6O4 — CID 123881133

IUPAC4-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
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3CO2)ccc2c1COC2=O
InChIInChI=1S/C25H26N6O4/c1-16-20(6-7-21-22(16)14-35-25(21)33)23-12-29-8-9-30(11-19(29)13-34-23)24(32)10-17-2-4-18(5-3-17)31-15-26-27-28-31/h2-7,15,19,23H,8-14H2,1H3
InChIKeyVKCWFWSOHYIKGR-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.47
Rot. Bonds4

About 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

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 (PubChem CID 123881133) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123881133
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name4-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
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3CO2)ccc2c1COC2=O
InChIInChI=1S/C25H26N6O4/c1-16-20(6-7-21-22(16)14-35-25(21)33)23-12-29-8-9-30(11-19(29)13-34-23)24(32)10-17-2-4-18(5-3-17)31-15-26-27-28-31/h2-7,15,19,23H,8-14H2,1H3
InChIKeyVKCWFWSOHYIKGR-UHFFFAOYSA-N
XLogP1.47
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3CO2)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is VKCWFWSOHYIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-16-20(6-7-21-22(16)14-35-25(21)33)23-12-29-8-9-30(11-19(29)13-34-23)24(32)10-17-2-4-18(5-3-17)31-15-26-27-28-31/h2-7,15,19,23H,8-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 474.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123881133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).