1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

C16H19N3O2 — CID 126778411

IUPAC1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnoc2C)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-12-14(10-17-21-12)11-18-8-5-9-19(13(2)20)16-7-4-3-6-15(16)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyKSMUECGUFHGDIZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.75
Rot. Bonds2

About 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (PubChem CID 126778411) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
PubChem CID126778411
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnoc2C)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-12-14(10-17-21-12)11-18-8-5-9-19(13(2)20)16-7-4-3-6-15(16)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyKSMUECGUFHGDIZ-UHFFFAOYSA-N
XLogP2.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (CID 126778411) is 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is CC(=O)N1CCCN(Cc2cnoc2C)c2ccccc21.
What is the InChIKey of 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The InChIKey is KSMUECGUFHGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-14(10-17-21-12)11-18-8-5-9-19(13(2)20)16-7-4-3-6-15(16)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3.
What are the key properties of 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone has a molecular weight of 285.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 126778411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).