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

C26H27ClN2O5 — CID 90350475

IUPAC5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN3C[C@H](c4ccc5c(c4Cl)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C26H27ClN2O5/c1-15-16(2-3-18-21(15)13-33-25(18)30)6-7-28-8-9-29-11-23(32-12-17(29)10-28)20-5-4-19-22(24(20)27)14-34-26(19)31/h2-5,17,23H,6-14H2,1H3/t17-,23+/m0/s1
InChIKeyJLKOCNNGXTUJJG-GAJHUEQPSA-N
MW482.96 g/mol
LogP3.29
Rot. Bonds4

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

5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90350475) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID90350475
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN3C[C@H](c4ccc5c(c4Cl)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C26H27ClN2O5/c1-15-16(2-3-18-21(15)13-33-25(18)30)6-7-28-8-9-29-11-23(32-12-17(29)10-28)20-5-4-19-22(24(20)27)14-34-26(19)31/h2-5,17,23H,6-14H2,1H3/t17-,23+/m0/s1
InChIKeyJLKOCNNGXTUJJG-GAJHUEQPSA-N
XLogP3.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 90350475) is 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(CCN2CCN3C[C@H](c4ccc5c(c4Cl)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JLKOCNNGXTUJJG-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-15-16(2-3-18-21(15)13-33-25(18)30)6-7-28-8-9-29-11-23(32-12-17(29)10-28)20-5-4-19-22(24(20)27)14-34-26(19)31/h2-5,17,23H,6-14H2,1H3/t17-,23+/m0/s1.
What are the key properties of 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 482.96 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,9aS)-3-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90350475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).