6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

C22H19N5O4 — CID 59473263

IUPAC6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cn3ccnc23)cc1OC
InChIInChI=1S/C22H19N5O4/c1-29-18-6-4-14(10-19(18)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-17-15(9-13)25-20(28)12-31-17/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyTWVGBHPFQROYGO-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.49
Rot. Bonds5

About 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59473263) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59473263
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cn3ccnc23)cc1OC
InChIInChI=1S/C22H19N5O4/c1-29-18-6-4-14(10-19(18)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-17-15(9-13)25-20(28)12-31-17/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyTWVGBHPFQROYGO-UHFFFAOYSA-N
XLogP3.49
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (CID 59473263) is 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cn3ccnc23)cc1OC.
What is the InChIKey of 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is TWVGBHPFQROYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-29-18-6-4-14(10-19(18)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-17-15(9-13)25-20(28)12-31-17/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 417.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59473263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).