(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione

C21H21N3O4 — CID 139119717

IUPAC(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione
SMILESCN1CC(=O)N(Cc2ccccc2)C[C@]2(O)c3ccccc3C(=O)N2CC1=O
InChIInChI=1S/C21H21N3O4/c1-22-12-19(26)23(11-15-7-3-2-4-8-15)14-21(28)17-10-6-5-9-16(17)20(27)24(21)13-18(22)25/h2-10,28H,11-14H2,1H3/t21-/m0/s1
InChIKeyGTNVGCCJKFCRPK-NRFANRHFSA-N
MW379.42 g/mol
LogP0.79
Rot. Bonds2

About (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione

(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione (PubChem CID 139119717) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione.

Molecular Properties

Compound Name(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione
PubChem CID139119717
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione
SMILESCN1CC(=O)N(Cc2ccccc2)C[C@]2(O)c3ccccc3C(=O)N2CC1=O
InChIInChI=1S/C21H21N3O4/c1-22-12-19(26)23(11-15-7-3-2-4-8-15)14-21(28)17-10-6-5-9-16(17)20(27)24(21)13-18(22)25/h2-10,28H,11-14H2,1H3/t21-/m0/s1
InChIKeyGTNVGCCJKFCRPK-NRFANRHFSA-N
XLogP0.79
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione?
The IUPAC name of (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione (CID 139119717) is (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione.
What is the SMILES notation for (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione?
The canonical SMILES for (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione is CN1CC(=O)N(Cc2ccccc2)C[C@]2(O)c3ccccc3C(=O)N2CC1=O.
What is the InChIKey of (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione?
The InChIKey is GTNVGCCJKFCRPK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-12-19(26)23(11-15-7-3-2-4-8-15)14-21(28)17-10-6-5-9-16(17)20(27)24(21)13-18(22)25/h2-10,28H,11-14H2,1H3/t21-/m0/s1.
What are the key properties of (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione?
(13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione has a molecular weight of 379.42 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13bR)-2-benzyl-13b-hydroxy-5-methyl-4,7-dihydro-1H-[1,4,7]triazonino[2,1-a]isoindole-3,6,9-trione is sourced from PubChem (CID 139119717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).