3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

C28H31FN2O3 — CID 59368590

IUPAC3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O3/c1-20-23(19-30-24-13-11-21(26(29)18-24)12-14-27(32)33)10-9-22-6-5-15-31(28(20)22)16-17-34-25-7-3-2-4-8-25/h2-4,7-11,13,18,30H,5-6,12,14-17,19H2,1H3,(H,32,33)
InChIKeyUKHRWLGZHXSRLP-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.60
Rot. Bonds10

About 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368590) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368590
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O3/c1-20-23(19-30-24-13-11-21(26(29)18-24)12-14-27(32)33)10-9-22-6-5-15-31(28(20)22)16-17-34-25-7-3-2-4-8-25/h2-4,7-11,13,18,30H,5-6,12,14-17,19H2,1H3,(H,32,33)
InChIKeyUKHRWLGZHXSRLP-UHFFFAOYSA-N
XLogP5.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
US10676458, Example 11
CID 155818457
US10676458, Example 17
CID 155818458
4-[[[5-(Phenoxymethyl)-2-naphthyl]amino]methyl]benzoic acid
CID 3008805
US10336684, Example 26
CID 132114917
US10336684, Example 24
CID 132114968
US10676458, Example 2
CID 155818453
US10676458, Example 3
CID 155818455
8-Methoxy-1,2,3,4-tetrahydrobenzo[f]quinoline-3-carboxylic acid
CID 307151
2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride
CID 66549009
2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66549954

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368590) is 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is UKHRWLGZHXSRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-20-23(19-30-24-13-11-21(26(29)18-24)12-14-27(32)33)10-9-22-6-5-15-31(28(20)22)16-17-34-25-7-3-2-4-8-25/h2-4,7-11,13,18,30H,5-6,12,14-17,19H2,1H3,(H,32,33).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 462.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).