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

C28H29F2N3O2 — CID 70498044

IUPAC6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid
SMILESCC1(C)CC(c2cccc(N3CCN(c4ccccc4F)CC3)c2)Nc2c(C(=O)O)cc(F)cc21
InChIInChI=1S/C28H29F2N3O2/c1-28(2)17-24(31-26-21(27(34)35)15-19(29)16-22(26)28)18-6-5-7-20(14-18)32-10-12-33(13-11-32)25-9-4-3-8-23(25)30/h3-9,14-16,24,31H,10-13,17H2,1-2H3,(H,34,35)
InChIKeyJZWUARIJOCPLQD-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.82
Rot. Bonds4

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

6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid (PubChem CID 70498044) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid
PubChem CID70498044
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid
SMILESCC1(C)CC(c2cccc(N3CCN(c4ccccc4F)CC3)c2)Nc2c(C(=O)O)cc(F)cc21
InChIInChI=1S/C28H29F2N3O2/c1-28(2)17-24(31-26-21(27(34)35)15-19(29)16-22(26)28)18-6-5-7-20(14-18)32-10-12-33(13-11-32)25-9-4-3-8-23(25)30/h3-9,14-16,24,31H,10-13,17H2,1-2H3,(H,34,35)
InChIKeyJZWUARIJOCPLQD-UHFFFAOYSA-N
XLogP5.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid?
The IUPAC name of 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid (CID 70498044) is 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid is CC1(C)CC(c2cccc(N3CCN(c4ccccc4F)CC3)c2)Nc2c(C(=O)O)cc(F)cc21.
What is the InChIKey of 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid?
The InChIKey is JZWUARIJOCPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-28(2)17-24(31-26-21(27(34)35)15-19(29)16-22(26)28)18-6-5-7-20(14-18)32-10-12-33(13-11-32)25-9-4-3-8-23(25)30/h3-9,14-16,24,31H,10-13,17H2,1-2H3,(H,34,35).
What are the key properties of 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid?
6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxylic acid is sourced from PubChem (CID 70498044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).