ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H27FN2O4 — CID 11531474

IUPACethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)C2)C1c1ccccc1F
InChIInChI=1S/C22H27FN2O4/c1-3-29-22(27)21-17(12-28-9-8-24)25-16-10-13(2)11-18(26)20(16)19(21)14-6-4-5-7-15(14)23/h4-7,13,19,25H,3,8-12,24H2,1-2H3
InChIKeyLXOXKUSFLLRJMA-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.56
Rot. Bonds7

About ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 11531474) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID11531474
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nameethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)C2)C1c1ccccc1F
InChIInChI=1S/C22H27FN2O4/c1-3-29-22(27)21-17(12-28-9-8-24)25-16-10-13(2)11-18(26)20(16)19(21)14-6-4-5-7-15(14)23/h4-7,13,19,25H,3,8-12,24H2,1-2H3
InChIKeyLXOXKUSFLLRJMA-UHFFFAOYSA-N
XLogP2.56
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 11531474) is ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)C2)C1c1ccccc1F.
What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LXOXKUSFLLRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-3-29-22(27)21-17(12-28-9-8-24)25-16-10-13(2)11-18(26)20(16)19(21)14-6-4-5-7-15(14)23/h4-7,13,19,25H,3,8-12,24H2,1-2H3.
What are the key properties of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11531474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).