4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C19H21N3O3 — CID 118472723

IUPAC4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCC1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cccc2N(C)C1O
InChIInChI=1S/C19H21N3O3/c1-4-15-18(23)22(3)14-7-5-6-12(17(14)25-15)13-10-21(2)19(24)16-11(13)8-9-20-16/h5-10,15,18,20,23H,4H2,1-3H3
InChIKeyIYIKBDSIHVUYJG-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.46
Rot. Bonds2

About 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 118472723) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID118472723
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCC1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cccc2N(C)C1O
InChIInChI=1S/C19H21N3O3/c1-4-15-18(23)22(3)14-7-5-6-12(17(14)25-15)13-10-21(2)19(24)16-11(13)8-9-20-16/h5-10,15,18,20,23H,4H2,1-3H3
InChIKeyIYIKBDSIHVUYJG-UHFFFAOYSA-N
XLogP2.46
TPSA70.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 118472723) is 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCC1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cccc2N(C)C1O.
What is the InChIKey of 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is IYIKBDSIHVUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-15-18(23)22(3)14-7-5-6-12(17(14)25-15)13-10-21(2)19(24)16-11(13)8-9-20-16/h5-10,15,18,20,23H,4H2,1-3H3.
What are the key properties of 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 339.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118472723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).