1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C19H19N3O2 — CID 119033097

IUPAC1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CC(C)O2
InChIInChI=1S/C19H19N3O2/c1-12-5-6-17-16(8-12)22(11-13(2)24-17)18(23)9-14-10-21-19-15(14)4-3-7-20-19/h3-8,10,13H,9,11H2,1-2H3,(H,20,21)
InChIKeyASODOFHODXYBGI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.23
Rot. Bonds2

About 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 119033097) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID119033097
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CC(C)O2
InChIInChI=1S/C19H19N3O2/c1-12-5-6-17-16(8-12)22(11-13(2)24-17)18(23)9-14-10-21-19-15(14)4-3-7-20-19/h3-8,10,13H,9,11H2,1-2H3,(H,20,21)
InChIKeyASODOFHODXYBGI-UHFFFAOYSA-N
XLogP3.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 119033097) is 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is Cc1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CC(C)O2.
What is the InChIKey of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is ASODOFHODXYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-5-6-17-16(8-12)22(11-13(2)24-17)18(23)9-14-10-21-19-15(14)4-3-7-20-19/h3-8,10,13H,9,11H2,1-2H3,(H,20,21).
What are the key properties of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 321.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 119033097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).