6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid

C21H24F3N5O4 — CID 167815053

IUPAC6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(Cc2cnc(-c3ccc4c(c3)COC(=O)N4)cn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-19(2)12-24(6-5-22-19)10-15-8-21-17(9-20-15)13-3-4-16-14(7-13)11-26-18(25)23-16;3-2(4,5)1(6)7/h3-4,7-9,22H,5-6,10-12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyOBRGZPQDAUUFOQ-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.02
Rot. Bonds3

About 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid

6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167815053) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID167815053
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(Cc2cnc(-c3ccc4c(c3)COC(=O)N4)cn2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-19(2)12-24(6-5-22-19)10-15-8-21-17(9-20-15)13-3-4-16-14(7-13)11-26-18(25)23-16;3-2(4,5)1(6)7/h3-4,7-9,22H,5-6,10-12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyOBRGZPQDAUUFOQ-UHFFFAOYSA-N
XLogP3.02
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 167815053) is 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC1(C)CN(Cc2cnc(-c3ccc4c(c3)COC(=O)N4)cn2)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OBRGZPQDAUUFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C2HF3O2/c1-19(2)12-24(6-5-22-19)10-15-8-21-17(9-20-15)13-3-4-16-14(7-13)11-26-18(25)23-16;3-2(4,5)1(6)7/h3-4,7-9,22H,5-6,10-12H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid?
6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3,3-dimethylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,4-dihydro-3,1-benzoxazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167815053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).