tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol

C40H39ClF2N6O4 — CID 161198155

About tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol

tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol (PubChem CID 161198155) has the molecular formula C40H39ClF2N6O4 and a molecular weight of 741.24 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol
• PubChem CID: 161198155
• Molecular Formula: C40H39ClF2N6O4
• Molecular Weight: 741.24 g/mol
• Exact Mass: 740.27
• IUPAC Name: tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol
• SMILES: Cc1ccc2c(Cl)nc(-c3c(O)cccc3F)nc2c1.Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
• InChI: InChI=1S/C25H29FN4O3.C15H10ClFN2O/c1-15-8-9-17-19(14-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-12-10-16(11-13-30)27-24(32)33-25(2,3)4;1-8-5-6-9-11(7-8)18-15(19-14(9)16)13-10(17)3-2-4-12(13)20/h5-9,14,16,31H,10-13H2,1-4H3,(H,27,32);2-7,20H,1H3
• InChIKey: UUPYFTAJHUXKLQ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 133.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.24
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol?

The IUPAC name of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol (CID 161198155) is tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol.

What is the SMILES notation for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol?

The canonical SMILES for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol is Cc1ccc2c(Cl)nc(-c3c(O)cccc3F)nc2c1.Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1.

What is the InChIKey of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol?

The InChIKey is UUPYFTAJHUXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.C15H10ClFN2O/c1-15-8-9-17-19(14-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-12-10-16(11-13-30)27-24(32)33-25(2,3)4;1-8-5-6-9-11(7-8)18-15(19-14(9)16)13-10(17)3-2-4-12(13)20/h5-9,14,16,31H,10-13H2,1-4H3,(H,27,32);2-7,20H,1H3.

What are the key properties of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol?

tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol has a molecular weight of 741.24 g/mol, XLogP of 9.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol is sourced from PubChem (CID 161198155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).