8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C20H23N3O4 — CID 70655764

IUPAC8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(CC=C(C)C)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C20H23N3O4/c1-14(2)7-10-22-13-15-12-16(26-3)4-5-17(15)23(11-8-19(22)24)20(25)18-6-9-21-27-18/h4-7,9,12H,8,10-11,13H2,1-3H3
InChIKeyZAHLLWLDTBWUBJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.03
Rot. Bonds4

About 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70655764) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70655764
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(CC=C(C)C)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C20H23N3O4/c1-14(2)7-10-22-13-15-12-16(26-3)4-5-17(15)23(11-8-19(22)24)20(25)18-6-9-21-27-18/h4-7,9,12H,8,10-11,13H2,1-3H3
InChIKeyZAHLLWLDTBWUBJ-UHFFFAOYSA-N
XLogP3.03
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70655764) is 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1)CN(CC=C(C)C)C(=O)CCN2C(=O)c1ccno1.
What is the InChIKey of 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is ZAHLLWLDTBWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14(2)7-10-22-13-15-12-16(26-3)4-5-17(15)23(11-8-19(22)24)20(25)18-6-9-21-27-18/h4-7,9,12H,8,10-11,13H2,1-3H3.
What are the key properties of 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 369.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-(3-methylbut-2-enyl)-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70655764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).