4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one

C9H11N3O2 — CID 175873284

IUPAC4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one
SMILESCN1C(=O)CNCC=C1c1cnoc1
InChIInChI=1S/C9H11N3O2/c1-12-8(7-4-11-14-6-7)2-3-10-5-9(12)13/h2,4,6,10H,3,5H2,1H3
InChIKeyVQBAUSOHHARXIT-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.08
Rot. Bonds1

About 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one

4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one (PubChem CID 175873284) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one.

Molecular Properties

Compound Name4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one
PubChem CID175873284
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one
SMILESCN1C(=O)CNCC=C1c1cnoc1
InChIInChI=1S/C9H11N3O2/c1-12-8(7-4-11-14-6-7)2-3-10-5-9(12)13/h2,4,6,10H,3,5H2,1H3
InChIKeyVQBAUSOHHARXIT-UHFFFAOYSA-N
XLogP0.08
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one?
The IUPAC name of 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one (CID 175873284) is 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one.
What is the SMILES notation for 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one?
The canonical SMILES for 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one is CN1C(=O)CNCC=C1c1cnoc1.
What is the InChIKey of 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one?
The InChIKey is VQBAUSOHHARXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-12-8(7-4-11-14-6-7)2-3-10-5-9(12)13/h2,4,6,10H,3,5H2,1H3.
What are the key properties of 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one?
4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one has a molecular weight of 193.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1,2-oxazol-4-yl)-2,7-dihydro-1H-1,4-diazepin-3-one is sourced from PubChem (CID 175873284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).