methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate

C61H67F3N6O11 — CID 157084961

IUPACmethyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)/C=C/c1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.CCOC(=O)CCc1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(=O)N2
InChIInChI=1S/C21H25FN2O4.C21H23FN2O4.C19H19FN2O3/c2*1-5-28-16(25)11-10-15-17(13-6-8-14(22)9-7-13)18(21(26)27-4)19(12(2)3)24-20(15)23;1-10(2)17-16(19(24)25-3)15(11-4-6-12(20)7-5-11)13-8-9-14(23)21-18(13)22-17/h6-9,12H,5,10-11H2,1-4H3,(H2,23,24);6-12H,5H2,1-4H3,(H2,23,24);4-7,10H,8-9H2,1-3H3,(H,21,22,23)/b;11-10+;
InChIKeyADZGPOBOJRHBHD-FEAQHYTASA-N
MW1117.23 g/mol
LogP11.51
Rot. Bonds16

About methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate

methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate (PubChem CID 157084961) has the molecular formula C61H67F3N6O11 and a molecular weight of 1117.23 g/mol. Its IUPAC name is methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate
PubChem CID157084961
Molecular FormulaC61H67F3N6O11
Molecular Weight1117.23 g/mol
Exact Mass1116.48
IUPAC Namemethyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)/C=C/c1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.CCOC(=O)CCc1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(=O)N2
InChIInChI=1S/C21H25FN2O4.C21H23FN2O4.C19H19FN2O3/c2*1-5-28-16(25)11-10-15-17(13-6-8-14(22)9-7-13)18(21(26)27-4)19(12(2)3)24-20(15)23;1-10(2)17-16(19(24)25-3)15(11-4-6-12(20)7-5-11)13-8-9-14(23)21-18(13)22-17/h6-9,12H,5,10-11H2,1-4H3,(H2,23,24);6-12H,5H2,1-4H3,(H2,23,24);4-7,10H,8-9H2,1-3H3,(H,21,22,23)/b;11-10+;
InChIKeyADZGPOBOJRHBHD-FEAQHYTASA-N
XLogP11.51
TPSA251.31 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.23
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate (CID 157084961) is methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate is CCOC(=O)/C=C/c1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.CCOC(=O)CCc1c(N)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1.COC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCC(=O)N2.
What is the InChIKey of methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate?
The InChIKey is ADZGPOBOJRHBHD-FEAQHYTASA-N. The full InChI is InChI=1S/C21H25FN2O4.C21H23FN2O4.C19H19FN2O3/c2*1-5-28-16(25)11-10-15-17(13-6-8-14(22)9-7-13)18(21(26)27-4)19(12(2)3)24-20(15)23;1-10(2)17-16(19(24)25-3)15(11-4-6-12(20)7-5-11)13-8-9-14(23)21-18(13)22-17/h6-9,12H,5,10-11H2,1-4H3,(H2,23,24);6-12H,5H2,1-4H3,(H2,23,24);4-7,10H,8-9H2,1-3H3,(H,21,22,23)/b;11-10+;.
What are the key properties of methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate?
methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate has a molecular weight of 1117.23 g/mol, XLogP of 11.51, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 6-amino-5-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 157084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).