1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

C15H16FN3O3 — CID 122052616

IUPAC1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(N3CCC(C)(C(=O)O)C3)ncnc2c1F
InChIInChI=1S/C15H16FN3O3/c1-15(14(20)21)5-6-19(7-15)13-9-3-4-10(22-2)11(16)12(9)17-8-18-13/h3-4,8H,5-7H2,1-2H3,(H,20,21)
InChIKeyDGGJDDHSMMGHBJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.08
Rot. Bonds3

About 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052616) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052616
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(N3CCC(C)(C(=O)O)C3)ncnc2c1F
InChIInChI=1S/C15H16FN3O3/c1-15(14(20)21)5-6-19(7-15)13-9-3-4-10(22-2)11(16)12(9)17-8-18-13/h3-4,8H,5-7H2,1-2H3,(H,20,21)
InChIKeyDGGJDDHSMMGHBJ-UHFFFAOYSA-N
XLogP2.08
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052616) is 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is COc1ccc2c(N3CCC(C)(C(=O)O)C3)ncnc2c1F.
What is the InChIKey of 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DGGJDDHSMMGHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-15(14(20)21)5-6-19(7-15)13-9-3-4-10(22-2)11(16)12(9)17-8-18-13/h3-4,8H,5-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-7-methoxyquinazolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).