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

C33H35FN4O4 — CID 122648817

IUPACtert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
InChIInChI=1S/C33H35FN4O4/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/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,37)
InChIKeyFWJAFIMPWHWOHP-UHFFFAOYSA-N
MW570.67 g/mol
LogP7.24
Rot. Bonds5

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

tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648817) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 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.

Molecular Properties

Compound Nametert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID122648817
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Nametert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
InChIInChI=1S/C33H35FN4O4/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/h5-11,18-20H,12-17H2,1-4H3,(H,35,36,37)
InChIKeyFWJAFIMPWHWOHP-UHFFFAOYSA-N
XLogP7.24
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 122648817) is tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-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]piperidine-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]piperidine-1-carboxylate is COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(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]piperidine-1-carboxylate?
The InChIKey is FWJAFIMPWHWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/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/h5-11,18-20H,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]piperidine-1-carboxylate?
tert-butyl 4-[7-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 7.24, 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-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).