11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid

C14H17FN2O2 — CID 70648140

IUPAC11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid
SMILESCN1CCN2Cc3ccc(C(=O)O)cc3C(F)C2C1
InChIInChI=1S/C14H17FN2O2/c1-16-4-5-17-7-10-3-2-9(14(18)19)6-11(10)13(15)12(17)8-16/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyBHOQDPRTQCTNBH-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.52
Rot. Bonds1

About 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid

11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid (PubChem CID 70648140) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid.

Molecular Properties

Compound Name11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid
PubChem CID70648140
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid
SMILESCN1CCN2Cc3ccc(C(=O)O)cc3C(F)C2C1
InChIInChI=1S/C14H17FN2O2/c1-16-4-5-17-7-10-3-2-9(14(18)19)6-11(10)13(15)12(17)8-16/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyBHOQDPRTQCTNBH-UHFFFAOYSA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid with MolForge

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Related Compounds

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CID 170334072
1,3-dimethyl-2,3-dihydroindole-5-carboxylic acid
CID 20744133
benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
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2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999984
(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid
CID 170333987
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108414
(3S)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 155904489
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid?
The IUPAC name of 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid (CID 70648140) is 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid.
What is the SMILES notation for 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid?
The canonical SMILES for 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid is CN1CCN2Cc3ccc(C(=O)O)cc3C(F)C2C1.
What is the InChIKey of 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid?
The InChIKey is BHOQDPRTQCTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-16-4-5-17-7-10-3-2-9(14(18)19)6-11(10)13(15)12(17)8-16/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid?
11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid is sourced from PubChem (CID 70648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).