tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C85H81BClF7N10O12 — CID 157100833

About tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 157100833) has the molecular formula C85H81BClF7N10O12 and a molecular weight of 1613.89 g/mol. Its IUPAC name is tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157100833
• Molecular Formula: C85H81BClF7N10O12
• Molecular Weight: 1613.89 g/mol
• Exact Mass: 1612.57
• IUPAC Name: tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(F)ccc1-c1cccc2cnc(Cl)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.COc1cc(F)ccc1B(O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H35FN4O4.C28H27FN4O2.C15H10ClFN2O.C7H8BFO3.C2HF3O2/c1-33(2,3)42-32(39)38-15-12-20(13-16-38)23-10-11-27(30-26(23)14-17-41-30)36-31-35-19-21-6-5-7-25(29(21)37-31)24-9-8-22(34)18-28(24)40-4;1-34-25-15-19(29)5-6-21(25)22-4-2-3-18-16-31-28(33-26(18)22)32-24-8-7-20(17-9-12-30-13-10-17)23-11-14-35-27(23)24;1-20-13-7-10(17)5-6-11(13)12-4-2-3-9-8-18-15(16)19-14(9)12;1-12-7-4-5(9)2-3-6(7)8(10)11;3-2(4,5)1(6)7/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,37);2-8,15-17,30H,9-14H2,1H3,(H,31,32,33);2-8H,1H3;2-4,10-11H,1H3;(H,6,7)
• InChIKey: SYNYNUBEERHVKE-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 276.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.89
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 157100833) is tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(F)ccc1-c1cccc2cnc(Cl)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.COc1cc(F)ccc1B(O)O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is SYNYNUBEERHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4.C28H27FN4O2.C15H10ClFN2O.C7H8BFO3.C2HF3O2/c1-33(2,3)42-32(39)38-15-12-20(13-16-38)23-10-11-27(30-26(23)14-17-41-30)36-31-35-19-21-6-5-7-25(29(21)37-31)24-9-8-22(34)18-28(24)40-4;1-34-25-15-19(29)5-6-21(25)22-4-2-3-18-16-31-28(33-26(18)22)32-24-8-7-20(17-9-12-30-13-10-17)23-11-14-35-27(23)24;1-20-13-7-10(17)5-6-11(13)12-4-2-3-9-8-18-15(16)19-14(9)12;1-12-7-4-5(9)2-3-6(7)8(10)11;3-2(4,5)1(6)7/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,37);2-8,15-17,30H,9-14H2,1H3,(H,31,32,33);2-8H,1H3;2-4,10-11H,1H3;(H,6,7).

What are the key properties of tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1613.89 g/mol, XLogP of 17.07, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;(4-fluoro-2-methoxyphenyl)boronic acid;8-(4-fluoro-2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157100833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).