5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

C13H14N2O4 — CID 88782748

IUPAC5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESCOC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O
InChIInChI=1S/C13H14N2O4/c1-19-11-6-8-7-14(18)10-5-3-2-4-9(10)12(16)15(8)13(11)17/h5-7,9,18H,2-4H2,1H3
InChIKeyNETQMTGSNAKBJE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.12
Rot. Bonds1

About 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (PubChem CID 88782748) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.

Molecular Properties

Compound Name5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
PubChem CID88782748
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESCOC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O
InChIInChI=1S/C13H14N2O4/c1-19-11-6-8-7-14(18)10-5-3-2-4-9(10)12(16)15(8)13(11)17/h5-7,9,18H,2-4H2,1H3
InChIKeyNETQMTGSNAKBJE-UHFFFAOYSA-N
XLogP1.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
CID 88782510
(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11918745
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
3-methoxy-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 11687421
2-(3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-isoquinoline-1,3-dione
CID 150157753
[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911380
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612497
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361261

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The IUPAC name of 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (CID 88782748) is 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.
What is the SMILES notation for 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The canonical SMILES for 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is COC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O.
What is the InChIKey of 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The InChIKey is NETQMTGSNAKBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-11-6-8-7-14(18)10-5-3-2-4-9(10)12(16)15(8)13(11)17/h5-7,9,18H,2-4H2,1H3.
What are the key properties of 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione has a molecular weight of 262.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methoxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is sourced from PubChem (CID 88782748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).