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

C28H36FN3O3 — CID 59369033

IUPAC3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-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)NC1CCCCC1)CCC2
InChIInChI=1S/C28H36FN3O3/c1-19-22(17-30-24-13-11-20(25(29)16-24)12-14-27(34)35)10-9-21-6-5-15-32(28(19)21)18-26(33)31-23-7-3-2-4-8-23/h9-11,13,16,23,30H,2-8,12,14-15,17-18H2,1H3,(H,31,33)(H,34,35)
InChIKeyCVEQJKAWEPQPFJ-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.96
Rot. Bonds9

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

3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59369033) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59369033
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-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)NC1CCCCC1)CCC2
InChIInChI=1S/C28H36FN3O3/c1-19-22(17-30-24-13-11-20(25(29)16-24)12-14-27(34)35)10-9-21-6-5-15-32(28(19)21)18-26(33)31-23-7-3-2-4-8-23/h9-11,13,16,23,30H,2-8,12,14-15,17-18H2,1H3,(H,31,33)(H,34,35)
InChIKeyCVEQJKAWEPQPFJ-UHFFFAOYSA-N
XLogP4.96
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59369033) is 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-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)NC1CCCCC1)CCC2.
What is the InChIKey of 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is CVEQJKAWEPQPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-19-22(17-30-24-13-11-20(25(29)16-24)12-14-27(34)35)10-9-21-6-5-15-32(28(19)21)18-26(33)31-23-7-3-2-4-8-23/h9-11,13,16,23,30H,2-8,12,14-15,17-18H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 481.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[2-(cyclohexylamino)-2-oxoethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).