7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H16FN3O3 — CID 167867959

IUPAC7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOc1nccnc1CN1CCc2c(cc(F)cc2C(=O)O)C1
InChIInChI=1S/C16H16FN3O3/c1-23-15-14(18-3-4-19-15)9-20-5-2-12-10(8-20)6-11(17)7-13(12)16(21)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,21,22)
InChIKeyZTBZDEVWAXZDHB-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.88
Rot. Bonds4

About 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 167867959) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID167867959
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOc1nccnc1CN1CCc2c(cc(F)cc2C(=O)O)C1
InChIInChI=1S/C16H16FN3O3/c1-23-15-14(18-3-4-19-15)9-20-5-2-12-10(8-20)6-11(17)7-13(12)16(21)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,21,22)
InChIKeyZTBZDEVWAXZDHB-UHFFFAOYSA-N
XLogP1.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

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Related Compounds

2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166282973
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154851101
1-[(3-methoxypyrazin-2-yl)methyl]piperidine-3-carboxylic acid
CID 71648413
2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146097115
1-[(3-methoxypyrazin-2-yl)methyl]piperidine-2-carboxylic acid
CID 71648421
2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine
CID 22248304
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
2-methoxy-3-[[(3S)-3-methylpiperazin-1-yl]methyl]pyrazine
CID 97164844
tert-butyl N-[(3R)-1-[(3-methoxypyrazin-2-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71648399
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
(3,5-difluorophenyl)-(3-methoxypyrazin-2-yl)methanone
CID 113421493
5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171692922

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 167867959) is 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is COc1nccnc1CN1CCc2c(cc(F)cc2C(=O)O)C1.
What is the InChIKey of 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ZTBZDEVWAXZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-23-15-14(18-3-4-19-15)9-20-5-2-12-10(8-20)6-11(17)7-13(12)16(21)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 167867959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).