5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one

C26H27BrN2O5 — CID 90350476

IUPAC5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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(CCc4ccc5c(c4Br)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C26H27BrN2O5/c1-15-18(4-5-19-21(15)13-33-25(19)30)23-11-29-9-8-28(10-17(29)12-32-23)7-6-16-2-3-20-22(24(16)27)14-34-26(20)31/h2-5,17,23H,6-14H2,1H3/t17-,23-/m0/s1
InChIKeyDFQRWHLLPABVGE-SBUREZEXSA-N
MW527.42 g/mol
LogP3.40
Rot. Bonds4

About 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 90350476) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 CID90350476
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Name5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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(CCc4ccc5c(c4Br)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C26H27BrN2O5/c1-15-18(4-5-19-21(15)13-33-25(19)30)23-11-29-9-8-28(10-17(29)12-32-23)7-6-16-2-3-20-22(24(16)27)14-34-26(20)31/h2-5,17,23H,6-14H2,1H3/t17-,23-/m0/s1
InChIKeyDFQRWHLLPABVGE-SBUREZEXSA-N
XLogP3.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 90350476) is 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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(CCc4ccc5c(c4Br)COC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 DFQRWHLLPABVGE-SBUREZEXSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-15-18(4-5-19-21(15)13-33-25(19)30)23-11-29-9-8-28(10-17(29)12-32-23)7-6-16-2-3-20-22(24(16)27)14-34-26(20)31/h2-5,17,23H,6-14H2,1H3/t17-,23-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 527.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-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 90350476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).