tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate

C33H35FN4O5 — CID 122648828

About tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 122648828) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 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]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 122648828
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate
• SMILES: COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
• InChI: InChI=1S/C33H35FN4O5/c1-32(2,3)43-31(39)38-15-13-33(40,14-16-38)25-10-11-26(29-24(25)12-17-42-29)36-30-35-19-20-6-5-7-23(28(20)37-30)22-9-8-21(34)18-27(22)41-4/h5-11,18-19,40H,12-17H2,1-4H3,(H,35,36,37)
• InChIKey: HULNWDJYIUJCSU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate (CID 122648828) is tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate.

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]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate is COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.

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]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is HULNWDJYIUJCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-32(2,3)43-31(39)38-15-13-33(40,14-16-38)25-10-11-26(29-24(25)12-17-42-29)36-30-35-19-20-6-5-7-23(28(20)37-30)22-9-8-21(34)18-27(22)41-4/h5-11,18-19,40H,12-17H2,1-4H3,(H,35,36,37).

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]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 586.66 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 122648828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).