3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione

C15H16N2O6 — CID 134838369

IUPAC3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione
SMILESCOCN1C(=O)C2CCC(=O)N2C(=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C15H16N2O6/c1-22-7-16-10-6-11(18)12(23-2)5-8(10)14(20)17-9(15(16)21)3-4-13(17)19/h5-6,9,18H,3-4,7H2,1-2H3
InChIKeyLCBGQXGFYMOCHK-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.48
Rot. Bonds3

About 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione

3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione (PubChem CID 134838369) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione
PubChem CID134838369
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione
SMILESCOCN1C(=O)C2CCC(=O)N2C(=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C15H16N2O6/c1-22-7-16-10-6-11(18)12(23-2)5-8(10)14(20)17-9(15(16)21)3-4-13(17)19/h5-6,9,18H,3-4,7H2,1-2H3
InChIKeyLCBGQXGFYMOCHK-UHFFFAOYSA-N
XLogP0.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione?
The IUPAC name of 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione (CID 134838369) is 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione.
What is the SMILES notation for 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione?
The canonical SMILES for 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione is COCN1C(=O)C2CCC(=O)N2C(=O)c2cc(OC)c(O)cc21.
What is the InChIKey of 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione?
The InChIKey is LCBGQXGFYMOCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-22-7-16-10-6-11(18)12(23-2)5-8(10)14(20)17-9(15(16)21)3-4-13(17)19/h5-6,9,18H,3-4,7H2,1-2H3.
What are the key properties of 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione?
3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione has a molecular weight of 320.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-5-(methoxymethyl)-7,8-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,9,11-trione is sourced from PubChem (CID 134838369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).