(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione

C22H17N3O5 — CID 66746270

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
SMILESCN1CC(=O)N2C(=C(c3c[nH]c4ccccc34)O[C@@H]2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H17N3O5/c1-24-10-18(26)25-19(21(24)27)20(14-9-23-15-5-3-2-4-13(14)15)30-22(25)12-6-7-16-17(8-12)29-11-28-16/h2-9,22-23H,10-11H2,1H3/t22-/m1/s1
InChIKeyMXEOQXYFOPCTIV-JOCHJYFZSA-N
MW403.39 g/mol
LogP2.59
Rot. Bonds2

About (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione

(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 66746270) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
PubChem CID66746270
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
SMILESCN1CC(=O)N2C(=C(c3c[nH]c4ccccc34)O[C@@H]2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H17N3O5/c1-24-10-18(26)25-19(21(24)27)20(14-9-23-15-5-3-2-4-13(14)15)30-22(25)12-6-7-16-17(8-12)29-11-28-16/h2-9,22-23H,10-11H2,1H3/t22-/m1/s1
InChIKeyMXEOQXYFOPCTIV-JOCHJYFZSA-N
XLogP2.59
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione (CID 66746270) is (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione is CN1CC(=O)N2C(=C(c3c[nH]c4ccccc34)O[C@@H]2c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is MXEOQXYFOPCTIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-24-10-18(26)25-19(21(24)27)20(14-9-23-15-5-3-2-4-13(14)15)30-22(25)12-6-7-16-17(8-12)29-11-28-16/h2-9,22-23H,10-11H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
(3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 403.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-yl)-7-methyl-3,6-dihydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 66746270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).