1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid

C16H17FN2O3 — CID 122052635

IUPAC1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc2ccnc(N3CCC(C)(C(=O)O)C3)c2cc1F
InChIInChI=1S/C16H17FN2O3/c1-16(15(20)21)4-6-19(9-16)14-11-8-12(17)13(22-2)7-10(11)3-5-18-14/h3,5,7-8H,4,6,9H2,1-2H3,(H,20,21)
InChIKeyOXEJBIUFHTVPKM-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.68
Rot. Bonds3

About 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052635) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052635
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc2ccnc(N3CCC(C)(C(=O)O)C3)c2cc1F
InChIInChI=1S/C16H17FN2O3/c1-16(15(20)21)4-6-19(9-16)14-11-8-12(17)13(22-2)7-10(11)3-5-18-14/h3,5,7-8H,4,6,9H2,1-2H3,(H,20,21)
InChIKeyOXEJBIUFHTVPKM-UHFFFAOYSA-N
XLogP2.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-fluoro-6-methoxyquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052611
1-(7-fluoro-6-methoxyisoquinolin-1-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106452
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
1-(6,7-dimethoxyisoquinolin-1-yl)-3-ethylazetidin-3-ol
CID 106541497
3-methyl-1-(2-oxo-1H-pyrazin-3-yl)pyrrolidine-3-carboxylic acid
CID 114570487
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
1-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]butan-1-one
CID 134115155
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
7-fluoro-6-methoxyisoquinolin-1-amine
CID 82276421
3-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052448
1-(6,7-difluoroquinoxalin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052427

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052635) is 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid is COc1cc2ccnc(N3CCC(C)(C(=O)O)C3)c2cc1F.
What is the InChIKey of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OXEJBIUFHTVPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-16(15(20)21)4-6-19(9-16)14-11-8-12(17)13(22-2)7-10(11)3-5-18-14/h3,5,7-8H,4,6,9H2,1-2H3,(H,20,21).
What are the key properties of 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).