tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride

C126H144BrCl5F3N23O23 — CID 158066034

About tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride

tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride (PubChem CID 158066034) has the molecular formula C126H144BrCl5F3N23O23 and a molecular weight of 2674.91 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride
• PubChem CID: 158066034
• Molecular Formula: C126H144BrCl5F3N23O23
• Molecular Weight: 2674.91 g/mol
• Exact Mass: 2669.91
• IUPAC Name: tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride
• SMILES: CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cc(Br)cnc21.CC(C)(C)OC(=O)N1CC(=O)C1.Cl.Cn1cnc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)c1.Cn1cnc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)OC(C)(C)C)c1.[2H]C([2H])([2H])C1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4cn(C)cn4)cnc32)C1.[2H]C([2H])([2H])C1(F)CN(C(=O)OC(C)(C)C)C1.[2H]C([2H])([2H])C1(F)CNC1.[2H]C([2H])([2H])C1(O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H24ClFN6O3.C26H26ClN5O4.C22H21BrClN3O4.C22H18ClN5O4.C9H16FNO2.C9H17NO3.C8H13NO3.C4H8FN.ClH/c1-26(28)13-33(14-26)22(35)12-34-23-17(7-18(10-29-23)21-11-32(2)15-31-21)8-20(25(34)37)24(36)30-9-16-3-5-19(27)6-4-16;1-26(2,3)36-22(33)14-32-23-17(9-18(12-28-23)21-13-31(4)15-30-21)10-20(25(32)35)24(34)29-11-16-5-7-19(27)8-6-16;1-22(2,3)31-18(28)12-27-19-14(8-15(23)11-25-19)9-17(21(27)30)20(29)26-10-13-4-6-16(24)7-5-13;1-27-10-18(26-12-27)15-6-14-7-17(21(31)25-8-13-2-4-16(23)5-3-13)22(32)28(11-19(29)30)20(14)24-9-15;1-8(2,3)13-7(12)11-5-9(4,10)6-11;1-8(2,3)13-7(11)10-5-9(4,12)6-10;1-8(2,3)12-7(11)9-4-6(10)5-9;1-4(5)2-6-3-4;/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,30,36);5-10,12-13,15H,11,14H2,1-4H3,(H,29,34);4-9,11H,10,12H2,1-3H3,(H,26,29);2-7,9-10,12H,8,11H2,1H3,(H,25,31)(H,29,30);5-6H2,1-4H3;12H,5-6H2,1-4H3;4-5H2,1-3H3;6H,2-3H2,1H3;1H/i1D3;;;;2*4D3;;1D3
• InChIKey: VPIOAASDWOBJQG-VRSCKUHQSA-N
• XLogP: 17.72
• TPSA: 557.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2674.91
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride?

The IUPAC name of tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride (CID 158066034) is tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride.

What is the SMILES notation for tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride?

The canonical SMILES for tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cc(Br)cnc21.CC(C)(C)OC(=O)N1CC(=O)C1.Cl.Cn1cnc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)c1.Cn1cnc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)OC(C)(C)C)c1.[2H]C([2H])([2H])C1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4cn(C)cn4)cnc32)C1.[2H]C([2H])([2H])C1(F)CN(C(=O)OC(C)(C)C)C1.[2H]C([2H])([2H])C1(F)CNC1.[2H]C([2H])([2H])C1(O)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride?

The InChIKey is VPIOAASDWOBJQG-VRSCKUHQSA-N. The full InChI is InChI=1S/C26H24ClFN6O3.C26H26ClN5O4.C22H21BrClN3O4.C22H18ClN5O4.C9H16FNO2.C9H17NO3.C8H13NO3.C4H8FN.ClH/c1-26(28)13-33(14-26)22(35)12-34-23-17(7-18(10-29-23)21-11-32(2)15-31-21)8-20(25(34)37)24(36)30-9-16-3-5-19(27)6-4-16;1-26(2,3)36-22(33)14-32-23-17(9-18(12-28-23)21-13-31(4)15-30-21)10-20(25(32)35)24(34)29-11-16-5-7-19(27)8-6-16;1-22(2,3)31-18(28)12-27-19-14(8-15(23)11-25-19)9-17(21(27)30)20(29)26-10-13-4-6-16(24)7-5-13;1-27-10-18(26-12-27)15-6-14-7-17(21(31)25-8-13-2-4-16(23)5-3-13)22(32)28(11-19(29)30)20(14)24-9-15;1-8(2,3)13-7(12)11-5-9(4,10)6-11;1-8(2,3)13-7(11)10-5-9(4,12)6-10;1-8(2,3)12-7(11)9-4-6(10)5-9;1-4(5)2-6-3-4;/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,30,36);5-10,12-13,15H,11,14H2,1-4H3,(H,29,34);4-9,11H,10,12H2,1-3H3,(H,26,29);2-7,9-10,12H,8,11H2,1H3,(H,25,31)(H,29,30);5-6H2,1-4H3;12H,5-6H2,1-4H3;4-5H2,1-3H3;6H,2-3H2,1H3;1H/i1D3;;;;2*4D3;;1D3;.

What are the key properties of tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride?

tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride has a molecular weight of 2674.91 g/mol, XLogP of 17.72, 27 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 3-fluoro-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-hydroxy-3-(trideuteriomethyl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-fluoro-3-(trideuteriomethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylimidazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-fluoro-3-(trideuteriomethyl)azetidine;hydrochloride is sourced from PubChem (CID 158066034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).