9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C19H20N2O6 — CID 118732625

IUPAC9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H20N2O6/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(27-4)14(8-10)26-3/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeyOKQAHCVYAMOIGD-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.22
Rot. Bonds5

About 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 118732625) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID118732625
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H20N2O6/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(27-4)14(8-10)26-3/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeyOKQAHCVYAMOIGD-UHFFFAOYSA-N
XLogP2.22
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 118732625) is 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is OKQAHCVYAMOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(27-4)14(8-10)26-3/h5-8,23H,9H2,1-4H3,(H,21,22).
What are the key properties of 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 372.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118732625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).