7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19FN2O3 — CID 154743025

IUPAC7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)cc1F
InChIInChI=1S/C16H19FN2O3/c1-18(2)14-5-3-9(7-12(14)17)15(20)19-10-4-6-13(19)11(8-10)16(21)22/h3,5,7,10-11,13H,4,6,8H2,1-2H3,(H,21,22)
InChIKeyMDXTUECUMVGQRZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.97
Rot. Bonds3

About 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154743025) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154743025
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)c1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)cc1F
InChIInChI=1S/C16H19FN2O3/c1-18(2)14-5-3-9(7-12(14)17)15(20)19-10-4-6-13(19)11(8-10)16(21)22/h3,5,7,10-11,13H,4,6,8H2,1-2H3,(H,21,22)
InChIKeyMDXTUECUMVGQRZ-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107997952
7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154842205
2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
CID 167794031
7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106683514
N-cyclopropyl-N-(1-cyclopropylethyl)-4-(dimethylamino)-3-fluorobenzamide
CID 71883605
(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129379681
N-cyclopropyl-1-[4-(dimethylamino)-3-fluorobenzoyl]piperidine-4-carboxamide
CID 51096612
7-[(3-fluoro-5-methylphenyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79046085
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
1-[4-(dimethylamino)-3-fluorophenyl]-2,2,2-trifluoroethanone
CID 83388961
7-(pyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103116928
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154743025) is 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CN(C)c1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)cc1F.
What is the InChIKey of 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MDXTUECUMVGQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-18(2)14-5-3-9(7-12(14)17)15(20)19-10-4-6-13(19)11(8-10)16(21)22/h3,5,7,10-11,13H,4,6,8H2,1-2H3,(H,21,22).
What are the key properties of 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).