tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C40H45FN4O6 — CID 164875425

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875425) has the molecular formula C40H45FN4O6 and a molecular weight of 696.82 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875425
• Molecular Formula: C40H45FN4O6
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.33
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc(O)cc1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccccc1
• InChI: InChI=1S/C40H45FN4O6/c1-23-30(17-28(46)18-33(23)41)34-31(25-10-11-25)19-32-35(36(34)49-22-24-8-6-5-7-9-24)42-38(50-29-12-14-48-15-13-29)43-37(32)44-20-27-16-26(44)21-45(27)39(47)51-40(2,3)4/h5-9,17-19,25-27,29,46H,10-16,20-22H2,1-4H3/t26-,27-/m0/s1
• InChIKey: HNBMBJZWNQZFFQ-SVBPBHIXSA-N
• XLogP: 7.66
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875425) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc(O)cc1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccccc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HNBMBJZWNQZFFQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C40H45FN4O6/c1-23-30(17-28(46)18-33(23)41)34-31(25-10-11-25)19-32-35(36(34)49-22-24-8-6-5-7-9-24)42-38(50-29-12-14-48-15-13-29)43-37(32)44-20-27-16-26(44)21-45(27)39(47)51-40(2,3)4/h5-9,17-19,25-27,29,46H,10-16,20-22H2,1-4H3/t26-,27-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 696.82 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(3-fluoro-5-hydroxy-2-methylphenyl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).