8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C24H21N3O3 — CID 147792817

IUPAC8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C(Cc1cc(Cc2ccccc2)on1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C24H21N3O3/c28-23(15-19-14-20(30-26-19)11-16-5-2-1-3-6-16)18-8-7-17-12-22-24(29)25-9-4-10-27(22)21(17)13-18/h1-3,5-8,12-14H,4,9-11,15H2,(H,25,29)
InChIKeyHJYZPZIOFHUNHG-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.78
Rot. Bonds5

About 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 147792817) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID147792817
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C(Cc1cc(Cc2ccccc2)on1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C24H21N3O3/c28-23(15-19-14-20(30-26-19)11-16-5-2-1-3-6-16)18-8-7-17-12-22-24(29)25-9-4-10-27(22)21(17)13-18/h1-3,5-8,12-14H,4,9-11,15H2,(H,25,29)
InChIKeyHJYZPZIOFHUNHG-UHFFFAOYSA-N
XLogP3.78
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 147792817) is 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is O=C(Cc1cc(Cc2ccccc2)on1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is HJYZPZIOFHUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-23(15-19-14-20(30-26-19)11-16-5-2-1-3-6-16)18-8-7-17-12-22-24(29)25-9-4-10-27(22)21(17)13-18/h1-3,5-8,12-14H,4,9-11,15H2,(H,25,29).
What are the key properties of 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 399.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 147792817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).