tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one

C110H122Cl4F3N15O12 — CID 159306514

About tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one

tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one (PubChem CID 159306514) has the molecular formula C110H122Cl4F3N15O12 and a molecular weight of 2045.08 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one
• PubChem CID: 159306514
• Molecular Formula: C110H122Cl4F3N15O12
• Molecular Weight: 2045.08 g/mol
• Exact Mass: 2041.81
• IUPAC Name: tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(C[C@@H]3CCO3)c2c1.O=C1N(CCc2ccc(Cl)cc2F)c2ccccc2CN1C1CCNCC1
• InChI: InChI=1S/C38H43ClFN5O4.C34H35ClFN5O4.C21H23ClFN3O.C17H21ClN2O3/c1-38(2,3)49-36(46)26-9-11-32-34(20-26)45(23-30-15-19-48-30)35(41-32)24-42-16-13-29(14-17-42)44-22-27-6-4-5-7-33(27)43(37(44)47)18-12-25-8-10-28(39)21-31(25)40;35-25-7-5-22(28(36)18-25)9-15-39-30-4-2-1-3-24(30)19-40(34(39)44)26-10-13-38(14-11-26)21-32-37-29-8-6-23(33(42)43)17-31(29)41(32)20-27-12-16-45-27;22-17-6-5-15(19(23)13-17)9-12-25-20-4-2-1-3-16(20)14-26(21(25)27)18-7-10-24-11-8-18;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12/h4-11,20-21,29-30H,12-19,22-24H2,1-3H3;1-8,17-18,26-27H,9-16,19-21H2,(H,42,43);1-6,13,18,24H,7-12,14H2;4-5,8,12H,6-7,9-10H2,1-3H3/t30-;27-;;12-/m00.0/s1
• InChIKey: LBZHPWJCNIEEAN-JUCAULDDSA-N
• XLogP: 20.92
• TPSA: 260.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.08
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one?

The IUPAC name of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one (CID 159306514) is tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one.

What is the SMILES notation for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one?

The canonical SMILES for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one is CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(C[C@@H]3CCO3)c2c1.O=C1N(CCc2ccc(Cl)cc2F)c2ccccc2CN1C1CCNCC1.

What is the InChIKey of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one?

The InChIKey is LBZHPWJCNIEEAN-JUCAULDDSA-N. The full InChI is InChI=1S/C38H43ClFN5O4.C34H35ClFN5O4.C21H23ClFN3O.C17H21ClN2O3/c1-38(2,3)49-36(46)26-9-11-32-34(20-26)45(23-30-15-19-48-30)35(41-32)24-42-16-13-29(14-17-42)44-22-27-6-4-5-7-33(27)43(37(44)47)18-12-25-8-10-28(39)21-31(25)40;35-25-7-5-22(28(36)18-25)9-15-39-30-4-2-1-3-24(30)19-40(34(39)44)26-10-13-38(14-11-26)21-32-37-29-8-6-23(33(42)43)17-31(29)41(32)20-27-12-16-45-27;22-17-6-5-15(19(23)13-17)9-12-25-20-4-2-1-3-16(20)14-26(21(25)27)18-7-10-24-11-8-18;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12/h4-11,20-21,29-30H,12-19,22-24H2,1-3H3;1-8,17-18,26-27H,9-16,19-21H2,(H,42,43);1-6,13,18,24H,7-12,14H2;4-5,8,12H,6-7,9-10H2,1-3H3/t30-;27-;;12-/m00.0/s1.

What are the key properties of tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one?

tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one has a molecular weight of 2045.08 g/mol, XLogP of 20.92, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-yl-4H-quinazolin-2-one is sourced from PubChem (CID 159306514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).