6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile

C16H18FN3OS — CID 144537851

IUPAC6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile
SMILESCc1c(C2CN3CCN(C=O)CC3CS2)ccc(F)c1C#N
InChIInChI=1S/C16H18FN3OS/c1-11-13(2-3-15(17)14(11)6-18)16-8-20-5-4-19(10-21)7-12(20)9-22-16/h2-3,10,12,16H,4-5,7-9H2,1H3
InChIKeyGDTRZDHHNWQIKZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.94
Rot. Bonds2

About 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile

6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile (PubChem CID 144537851) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile
PubChem CID144537851
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile
SMILESCc1c(C2CN3CCN(C=O)CC3CS2)ccc(F)c1C#N
InChIInChI=1S/C16H18FN3OS/c1-11-13(2-3-15(17)14(11)6-18)16-8-20-5-4-19(10-21)7-12(20)9-22-16/h2-3,10,12,16H,4-5,7-9H2,1H3
InChIKeyGDTRZDHHNWQIKZ-UHFFFAOYSA-N
XLogP1.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
CID 144537880
6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
CID 86647307
3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 130439318
tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 130439328
8-O-benzyl 2-O-tert-butyl 3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2,8-dicarboxylate
CID 71271633
3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile
CID 126582008
3-[(3R,9aS)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 86296143
(1S)-5-fluoro-1-formyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 129390000
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 78129485
3-[(3S,9aR)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603484
3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
CID 90345279

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile?
The IUPAC name of 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile (CID 144537851) is 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile.
What is the SMILES notation for 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile?
The canonical SMILES for 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile is Cc1c(C2CN3CCN(C=O)CC3CS2)ccc(F)c1C#N.
What is the InChIKey of 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile?
The InChIKey is GDTRZDHHNWQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-11-13(2-3-15(17)14(11)6-18)16-8-20-5-4-19(10-21)7-12(20)9-22-16/h2-3,10,12,16H,4-5,7-9H2,1H3.
What are the key properties of 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile?
6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile has a molecular weight of 319.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile is sourced from PubChem (CID 144537851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).