7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

C22H19N5O4 — CID 59473651

IUPAC7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)OCC(=O)N4)cn3ccnc23)cc1OC
InChIInChI=1S/C22H19N5O4/c1-29-17-6-4-14(10-19(17)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-15-18(9-13)31-12-20(28)25-15/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyIVGJQHCNAWVBPA-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.49
Rot. Bonds5

About 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one

7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59473651) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59473651
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)OCC(=O)N4)cn3ccnc23)cc1OC
InChIInChI=1S/C22H19N5O4/c1-29-17-6-4-14(10-19(17)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-15-18(9-13)31-12-20(28)25-15/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyIVGJQHCNAWVBPA-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 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one (CID 59473651) is 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Nc2nc(-c3ccc4c(c3)OCC(=O)N4)cn3ccnc23)cc1OC.
What is the InChIKey of 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IVGJQHCNAWVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-29-17-6-4-14(10-19(17)30-2)24-21-22-23-7-8-27(22)11-16(26-21)13-3-5-15-18(9-13)31-12-20(28)25-15/h3-11H,12H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one?
7-[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 7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59473651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).