2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C22H26FN3O2 — CID 53491832

IUPAC2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1cc(F)cc(N2CCNCC2)c1
InChIInChI=1S/C22H26FN3O2/c1-22(2)13-16-9-14(21(27)28)3-4-19(16)25-20(22)15-10-17(23)12-18(11-15)26-7-5-24-6-8-26/h3-4,9-12,20,24-25H,5-8,13H2,1-2H3,(H,27,28)
InChIKeyPDMKHHDQQYWUAR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.67
Rot. Bonds3

About 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 53491832) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID53491832
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1cc(F)cc(N2CCNCC2)c1
InChIInChI=1S/C22H26FN3O2/c1-22(2)13-16-9-14(21(27)28)3-4-19(16)25-20(22)15-10-17(23)12-18(11-15)26-7-5-24-6-8-26/h3-4,9-12,20,24-25H,5-8,13H2,1-2H3,(H,27,28)
InChIKeyPDMKHHDQQYWUAR-UHFFFAOYSA-N
XLogP3.67
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid with MolForge

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Related Compounds

3,3-dimethyl-2-(4-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53491833
3,3-dimethyl-2-(5-morpholin-4-yl-3-pyridinyl)-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67443556
2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67464672
3,3-dimethyl-2-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476260
3,3-dimethyl-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67441802
2-(2-fluoro-5-morpholin-4-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53492706
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441305
1-[3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl)-5-fluorophenyl]pyrrolidin-2-one
CID 141309284
2-(4-anilinophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458350
2-[3-(2-chloro-4-fluoroanilino)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458154
2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476284
2-(3-methoxy-5-morpholin-4-ylphenyl)-3,3-dimethyl-N-methylsulfonyl-2,4-dihydro-1H-quinoline-6-carboxamide
CID 53491763

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 53491832) is 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1cc(F)cc(N2CCNCC2)c1.
What is the InChIKey of 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is PDMKHHDQQYWUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-22(2)13-16-9-14(21(27)28)3-4-19(16)25-20(22)15-10-17(23)12-18(11-15)26-7-5-24-6-8-26/h3-4,9-12,20,24-25H,5-8,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 53491832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).