3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline

C19H21F4N5 — CID 91486468

IUPAC3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline
SMILESCC1CC=CN2C(=N1)C(N1CCN(C)CC1)=Nc1cc(F)c(C(F)(F)F)cc12
InChIInChI=1S/C19H21F4N5/c1-12-4-3-5-28-16-10-13(19(21,22)23)14(20)11-15(16)25-17(18(28)24-12)27-8-6-26(2)7-9-27/h3,5,10-12H,4,6-9H2,1-2H3
InChIKeyAIBKAGZKPFITSR-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.65
Rot. Bonds

About 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline

3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline (PubChem CID 91486468) has the molecular formula C19H21F4N5 and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline.

Molecular Properties

Compound Name3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline
PubChem CID91486468
Molecular FormulaC19H21F4N5
Molecular Weight395.40 g/mol
Exact Mass395.17
IUPAC Name3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline
SMILESCC1CC=CN2C(=N1)C(N1CCN(C)CC1)=Nc1cc(F)c(C(F)(F)F)cc12
InChIInChI=1S/C19H21F4N5/c1-12-4-3-5-28-16-10-13(19(21,22)23)14(20)11-15(16)25-17(18(28)24-12)27-8-6-26(2)7-9-27/h3,5,10-12H,4,6-9H2,1-2H3
InChIKeyAIBKAGZKPFITSR-UHFFFAOYSA-N
XLogP3.65
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-3H-pyrimido[1,2-a]quinoxaline
CID 90819090
8-bromo-9-fluoro-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-3H-pyrimido[1,2-a]quinoxaline
CID 91378649
1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
CID 123360892
1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
CID 91695433
3,8-dichloro-9-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-5,6-dihydro-1-benzazocine
CID 123879902
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
2-methyl-4-(4-methylpiperazin-1-yl)-2H-thieno[3,2-c][1,5]benzodiazepine
CID 70211204
CID 159628919
CID 159628919
1-methyl-3-[4-methyl-2-(trifluoromethyl)phenyl]imidazolidine
CID 131995664
6-fluoro-7-(4-methylpiperazin-1-yl)quinoxaline
CID 15312350
tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate
CID 70909011
2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione
CID 167513297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline?
The IUPAC name of 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline (CID 91486468) is 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline.
What is the SMILES notation for 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline?
The canonical SMILES for 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline is CC1CC=CN2C(=N1)C(N1CCN(C)CC1)=Nc1cc(F)c(C(F)(F)F)cc12.
What is the InChIKey of 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline?
The InChIKey is AIBKAGZKPFITSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5/c1-12-4-3-5-28-16-10-13(19(21,22)23)14(20)11-15(16)25-17(18(28)24-12)27-8-6-26(2)7-9-27/h3,5,10-12H,4,6-9H2,1-2H3.
What are the key properties of 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline?
3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline has a molecular weight of 395.40 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline is sourced from PubChem (CID 91486468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).