(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

C28H32N2O5 — CID 90350531

IUPAC(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-17-11-20-12-19(3-4-23(20)28(32)35-17)7-8-29-9-10-30-14-26(33-15-21(30)13-29)22-5-6-24-25(18(22)2)16-34-27(24)31/h3-6,12,17,21,26H,7-11,13-16H2,1-2H3/t17-,21+,26+/m1/s1
InChIKeyWJFPLASLMBULAB-GLEILKSWSA-N
MW476.57 g/mol
LogP3.07
Rot. Bonds4

About (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 90350531) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID90350531
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-17-11-20-12-19(3-4-23(20)28(32)35-17)7-8-29-9-10-30-14-26(33-15-21(30)13-29)22-5-6-24-25(18(22)2)16-34-27(24)31/h3-6,12,17,21,26H,7-11,13-16H2,1-2H3/t17-,21+,26+/m1/s1
InChIKeyWJFPLASLMBULAB-GLEILKSWSA-N
XLogP3.07
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 90350531) is (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is Cc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WJFPLASLMBULAB-GLEILKSWSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-11-20-12-19(3-4-23(20)28(32)35-17)7-8-29-9-10-30-14-26(33-15-21(30)13-29)22-5-6-24-25(18(22)2)16-34-27(24)31/h3-6,12,17,21,26H,7-11,13-16H2,1-2H3/t17-,21+,26+/m1/s1.
What are the key properties of (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 476.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 90350531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).