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

C22H25FN2O4 — CID 59368582

IUPAC3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(=O)O)CCC2
InChIInChI=1S/C22H25FN2O4/c1-14-17(5-4-16-3-2-10-25(22(14)16)13-21(28)29)12-24-18-8-6-15(19(23)11-18)7-9-20(26)27/h4-6,8,11,24H,2-3,7,9-10,12-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyQBLNWIZRBSENNM-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.60
Rot. Bonds8

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

3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59368582) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59368582
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(=O)O)CCC2
InChIInChI=1S/C22H25FN2O4/c1-14-17(5-4-16-3-2-10-25(22(14)16)13-21(28)29)12-24-18-8-6-15(19(23)11-18)7-9-20(26)27/h4-6,8,11,24H,2-3,7,9-10,12-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyQBLNWIZRBSENNM-UHFFFAOYSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59368582) is 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(=O)O)CCC2.
What is the InChIKey of 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is QBLNWIZRBSENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-14-17(5-4-16-3-2-10-25(22(14)16)13-21(28)29)12-24-18-8-6-15(19(23)11-18)7-9-20(26)27/h4-6,8,11,24H,2-3,7,9-10,12-13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(carboxymethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).