About tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 69191380) has the molecular formula C31H35FN6O3
and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
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| PubChem CID | 69191380 |
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| Molecular Formula | C31H35FN6O3 |
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| Molecular Weight | 558.66 g/mol |
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| Exact Mass | 558.28 |
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| IUPAC Name | tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccc2nc(-c3c(F)ccc4[nH]ccc34)nc(N3CCOCC3)c2c1 |
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| InChI | InChI=1S/C31H35FN6O3/c1-31(2,3)41-30(39)38-18-20-15-21(38)17-37(20)16-19-4-6-26-23(14-19)29(36-10-12-40-13-11-36)35-28(34-26)27-22-8-9-33-25(22)7-5-24(27)32/h4-9,14,20-21,33H,10-13,15-18H2,1-3H3 |
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| InChIKey | UIVXBVQWDIBOHP-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 86.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.66 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 69191380) is tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccc2nc(-c3c(F)ccc4[nH]ccc34)nc(N3CCOCC3)c2c1.
What is the InChIKey of tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UIVXBVQWDIBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-31(2,3)41-30(39)38-18-20-15-21(38)17-37(20)16-19-4-6-26-23(14-19)29(36-10-12-40-13-11-36)35-28(34-26)27-22-8-9-33-25(22)7-5-24(27)32/h4-9,14,20-21,33H,10-13,15-18H2,1-3H3.
What are the key properties of tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylquinazolin-6-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 69191380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).