4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid

C23H23FN2O3 — CID 167105970

IUPAC4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C3=CC=C(C(=O)O)CC3)C2)c2ccc(F)cc2n1
InChIInChI=1S/C23H23FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4,6,8-9,11-12,17H,2-3,5,7,10,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyQPGNFPZACOVVMR-KRWDZBQOSA-N
MW394.45 g/mol
LogP4.27
Rot. Bonds3

About 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid

4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 167105970) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID167105970
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H](C3=CC=C(C(=O)O)CC3)C2)c2ccc(F)cc2n1
InChIInChI=1S/C23H23FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4,6,8-9,11-12,17H,2-3,5,7,10,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyQPGNFPZACOVVMR-KRWDZBQOSA-N
XLogP4.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid with MolForge

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Related Compounds

4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97204575
(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxamide
CID 94512731
[(3R)-3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 95730064
(7-fluoro-2-methylquinolin-4-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 70740511
tert-butyl N-[[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796234
azepan-1-yl-(6-fluoro-2-methylquinolin-4-yl)methanone
CID 4732287
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 46686968
(7-fluoro-2-methylquinolin-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 55604624
[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 94091057
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70732609
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 164695238
(7-fluoro-2-methylquinolin-4-yl)-[2-(4-fluorophenyl)azetidin-1-yl]methanone
CID 70738729

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid (CID 167105970) is 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H](C3=CC=C(C(=O)O)CC3)C2)c2ccc(F)cc2n1.
What is the InChIKey of 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QPGNFPZACOVVMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4,6,8-9,11-12,17H,2-3,5,7,10,13H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid?
4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 167105970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).