tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate

C35H39FN4O4 — CID 122648822

About tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648822) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
• PubChem CID: 122648822
• Molecular Formula: C35H39FN4O4
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
• SMILES: COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12
• InChI: InChI=1S/C35H39FN4O4/c1-34(2,3)44-33(41)40-15-13-21(14-16-40)24-11-12-28(31-27(24)19-35(4,5)43-31)38-32-37-20-22-17-23(36)18-26(30(22)39-32)25-9-7-8-10-29(25)42-6/h7-12,17-18,20-21H,13-16,19H2,1-6H3,(H,37,38,39)
• InChIKey: VUNAJGIWVRCYAC-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648822) is tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate is COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12.

What is the InChIKey of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?

The InChIKey is VUNAJGIWVRCYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-34(2,3)44-33(41)40-15-13-21(14-16-40)24-11-12-28(31-27(24)19-35(4,5)43-31)38-32-37-20-22-17-23(36)18-26(30(22)39-32)25-9-7-8-10-29(25)42-6/h7-12,17-18,20-21H,13-16,19H2,1-6H3,(H,37,38,39).

What are the key properties of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).