3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride

C17H26FN3O2 — CID 159392979

IUPAC3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
SMILESCc1ccc2c(c1)N(CCC(=O)N1CCN(C)CC1)CCO2.F
InChIInChI=1S/C17H25N3O2.FH/c1-14-3-4-16-15(13-14)19(11-12-22-16)6-5-17(21)20-9-7-18(2)8-10-20;/h3-4,13H,5-12H2,1-2H3;1H
InChIKeyLMIXTLPKGZLJIW-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.51
Rot. Bonds3

About 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride

3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride (PubChem CID 159392979) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride.

Molecular Properties

Compound Name3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
PubChem CID159392979
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
SMILESCc1ccc2c(c1)N(CCC(=O)N1CCN(C)CC1)CCO2.F
InChIInChI=1S/C17H25N3O2.FH/c1-14-3-4-16-15(13-14)19(11-12-22-16)6-5-17(21)20-9-7-18(2)8-10-20;/h3-4,13H,5-12H2,1-2H3;1H
InChIKeyLMIXTLPKGZLJIW-UHFFFAOYSA-N
XLogP1.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride with MolForge

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Related Compounds

methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
CID 146554277
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride?
The IUPAC name of 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride (CID 159392979) is 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride.
What is the SMILES notation for 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride?
The canonical SMILES for 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride is Cc1ccc2c(c1)N(CCC(=O)N1CCN(C)CC1)CCO2.F.
What is the InChIKey of 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride?
The InChIKey is LMIXTLPKGZLJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.FH/c1-14-3-4-16-15(13-14)19(11-12-22-16)6-5-17(21)20-9-7-18(2)8-10-20;/h3-4,13H,5-12H2,1-2H3;1H.
What are the key properties of 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride?
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride has a molecular weight of 323.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride is sourced from PubChem (CID 159392979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).