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

C28H32N2O6 — CID 90350524

IUPAC(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3/t16-,20-,25?,26-/m0/s1
InChIKeyHGKYZNAKKJCVCB-UHWKUTTDSA-N
MW492.57 g/mol
LogP2.56
Rot. Bonds4

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

(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 90350524) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID90350524
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3/t16-,20-,25?,26-/m0/s1
InChIKeyHGKYZNAKKJCVCB-UHWKUTTDSA-N
XLogP2.56
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 90350524) is (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one is Cc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is HGKYZNAKKJCVCB-UHWKUTTDSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3/t16-,20-,25?,26-/m0/s1.
What are the key properties of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 492.57 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 90350524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).