sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate

C99H114BrF8N15NaO22- — CID 161486227

About sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate

sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 161486227) has the molecular formula C99H114BrF8N15NaO22- and a molecular weight of 2120.96 g/mol. Its IUPAC name is sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 161486227
• Molecular Formula: C99H114BrF8N15NaO22-
• Molecular Weight: 2120.96 g/mol
• Exact Mass: 2118.72
• IUPAC Name: sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.CC(C)OC(=O)c1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.CC(C)OC(=O)c1ncccc1C(=O)O.C[O-].Fc1ccc(CBr)cc1.O=C([O-])C(F)(F)F.O=C1CNCCN1.O=C1CNCCN1Cc1ccc(F)cc1.O=C1c2c(O)c3ncccc3c(=O)n2CCN1Cc1ccc(F)cc1.[Na+]
• InChI: InChI=1S/C21H22FN3O4.C18H14FN3O3.C16H21FN2O3.C11H13FN2O.C10H11NO4.C9H16N2O3.C7H6BrF.C4H8N2O.C2HF3O2.CH3O.Na/c1-14(2)29-21(28)19-17(4-3-9-23-19)20(27)25-11-10-24(18(26)13-25)12-15-5-7-16(22)8-6-15;19-12-5-3-11(4-6-12)10-21-8-9-22-15(18(21)25)16(23)14-13(17(22)24)2-1-7-20-14;1-16(2,3)22-15(21)19-9-8-18(14(20)11-19)10-12-4-6-13(17)7-5-12;12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;1-6(2)15-10(14)8-7(9(12)13)4-3-5-11-8;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;8-5-6-1-3-7(9)4-2-6;7-4-3-5-1-2-6-4;3-2(4,5)1(6)7;1-2;/h3-9,14H,10-13H2,1-2H3;1-7,23H,8-10H2;4-7H,8-11H2,1-3H3;1-4,13H,5-8H2;3-6H,1-2H3,(H,12,13);4-6H2,1-3H3,(H,10,12);1-4H,5H2;5H,1-3H2,(H,6,7);(H,6,7);1H3;/q;;;;;;;;;-1;+1/p-1
• InChIKey: NTKXEYTZUZAKTN-UHFFFAOYSA-M
• XLogP: 5.73
• TPSA: 476.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.96
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate (CID 161486227) is sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.CC(C)OC(=O)c1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.CC(C)OC(=O)c1ncccc1C(=O)O.C[O-].Fc1ccc(CBr)cc1.O=C([O-])C(F)(F)F.O=C1CNCCN1.O=C1CNCCN1Cc1ccc(F)cc1.O=C1c2c(O)c3ncccc3c(=O)n2CCN1Cc1ccc(F)cc1.[Na+].

What is the InChIKey of sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is NTKXEYTZUZAKTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22FN3O4.C18H14FN3O3.C16H21FN2O3.C11H13FN2O.C10H11NO4.C9H16N2O3.C7H6BrF.C4H8N2O.C2HF3O2.CH3O.Na/c1-14(2)29-21(28)19-17(4-3-9-23-19)20(27)25-11-10-24(18(26)13-25)12-15-5-7-16(22)8-6-15;19-12-5-3-11(4-6-12)10-21-8-9-22-15(18(21)25)16(23)14-13(17(22)24)2-1-7-20-14;1-16(2,3)22-15(21)19-9-8-18(14(20)11-19)10-12-4-6-13(17)7-5-12;12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15;1-6(2)15-10(14)8-7(9(12)13)4-3-5-11-8;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;8-5-6-1-3-7(9)4-2-6;7-4-3-5-1-2-6-4;3-2(4,5)1(6)7;1-2;/h3-9,14H,10-13H2,1-2H3;1-7,23H,8-10H2;4-7H,8-11H2,1-3H3;1-4,13H,5-8H2;3-6H,1-2H3,(H,12,13);4-6H2,1-3H3,(H,10,12);1-4H,5H2;5H,1-3H2,(H,6,7);(H,6,7);1H3;/q;;;;;;;;;-1;+1/p-1.

What are the key properties of sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate?

sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 2120.96 g/mol, XLogP of 5.73, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(bromomethyl)-4-fluorobenzene;tert-butyl 4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;9-[(4-fluorophenyl)methyl]-11-hydroxy-7,8-dihydropyrazino[1,2-g][1,6]naphthyridine-5,10-dione;1-[(4-fluorophenyl)methyl]piperazin-2-one;methanolate;piperazin-2-one;propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate;2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 161486227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).