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

C18H19N3O4 — CID 52939028

IUPAC5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C18H19N3O4/c1-24-14-4-5-15-12(10-14)11-21(13-2-3-13)17(22)7-9-20(15)18(23)16-6-8-19-25-16/h4-6,8,10,13H,2-3,7,9,11H2,1H3
InChIKeyOYXZAMNYNQWAJG-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.22
Rot. Bonds3

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

5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 52939028) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID52939028
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C18H19N3O4/c1-24-14-4-5-15-12(10-14)11-21(13-2-3-13)17(22)7-9-20(15)18(23)16-6-8-19-25-16/h4-6,8,10,13H,2-3,7,9,11H2,1H3
InChIKeyOYXZAMNYNQWAJG-UHFFFAOYSA-N
XLogP2.22
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 52939028) is 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1)CN(C1CC1)C(=O)CCN2C(=O)c1ccno1.
What is the InChIKey of 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is OYXZAMNYNQWAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-14-4-5-15-12(10-14)11-21(13-2-3-13)17(22)7-9-20(15)18(23)16-6-8-19-25-16/h4-6,8,10,13H,2-3,7,9,11H2,1H3.
What are the key properties of 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 341.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8-methoxy-1-(1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 52939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).