6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid

C29H32FN3O2 — CID 53492038

IUPAC6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid
SMILESCc1ccccc1N1CCN(c2cccc(C3Nc4c(cc(F)cc4C(=O)O)CC3(C)C)c2)CC1
InChIInChI=1S/C29H32FN3O2/c1-19-7-4-5-10-25(19)33-13-11-32(12-14-33)23-9-6-8-20(16-23)27-29(2,3)18-21-15-22(30)17-24(28(34)35)26(21)31-27/h4-10,15-17,27,31H,11-14,18H2,1-3H3,(H,34,35)
InChIKeyFARLYVGRRRPFGL-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.89
Rot. Bonds4

About 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid

6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid (PubChem CID 53492038) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid
PubChem CID53492038
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid
SMILESCc1ccccc1N1CCN(c2cccc(C3Nc4c(cc(F)cc4C(=O)O)CC3(C)C)c2)CC1
InChIInChI=1S/C29H32FN3O2/c1-19-7-4-5-10-25(19)33-13-11-32(12-14-33)23-9-6-8-20(16-23)27-29(2,3)18-21-15-22(30)17-24(28(34)35)26(21)31-27/h4-10,15-17,27,31H,11-14,18H2,1-3H3,(H,34,35)
InChIKeyFARLYVGRRRPFGL-UHFFFAOYSA-N
XLogP5.89
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid?
The IUPAC name of 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid (CID 53492038) is 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid?
The canonical SMILES for 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid is Cc1ccccc1N1CCN(c2cccc(C3Nc4c(cc(F)cc4C(=O)O)CC3(C)C)c2)CC1.
What is the InChIKey of 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid?
The InChIKey is FARLYVGRRRPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-19-7-4-5-10-25(19)33-13-11-32(12-14-33)23-9-6-8-20(16-23)27-29(2,3)18-21-15-22(30)17-24(28(34)35)26(21)31-27/h4-10,15-17,27,31H,11-14,18H2,1-3H3,(H,34,35).
What are the key properties of 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid?
6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid has a molecular weight of 473.59 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2,4-dihydro-1H-quinoline-8-carboxylic acid is sourced from PubChem (CID 53492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).