[3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate

C59H77FN11O7P — CID 176563235

About [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate

[3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate (PubChem CID 176563235) has the molecular formula C59H77FN11O7P and a molecular weight of 1102.31 g/mol. Its IUPAC name is [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate
• PubChem CID: 176563235
• Molecular Formula: C59H77FN11O7P
• Molecular Weight: 1102.31 g/mol
• Exact Mass: 1101.57
• IUPAC Name: [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate
• SMILES: CC(C)(C)OP(=O)(OCN1C(=O)CCN(c2cnc3c(c2)c(C2CC2)cn3C2CC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccc5F)CC4)CC3)C2)C1=O)OC(C)(C)C
• InChI: InChI=1S/C59H77FN11O7P/c1-57(2,3)77-79(75,78-58(4,5)6)76-37-70-53(73)19-24-68(56(70)74)43-27-46-47(39-11-12-39)36-69(55(46)62-32-43)44-30-59(31-44)20-25-65(26-21-59)33-38-17-22-66(23-18-38)50-28-40(15-16-48(50)60)71-41-13-14-42(71)35-67(34-41)51-29-49(63-64-54(51)61)45-9-7-8-10-52(45)72/h7-10,15-16,27-29,32,36,38-39,41-42,44,72H,11-14,17-26,30-31,33-35,37H2,1-6H3,(H2,61,64)
• InChIKey: MSEFYUNBFJNYOV-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 188.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.31
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate?

The IUPAC name of [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate (CID 176563235) is [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate.

What is the SMILES notation for [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate?

The canonical SMILES for [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCN1C(=O)CCN(c2cnc3c(c2)c(C2CC2)cn3C2CC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccc5F)CC4)CC3)C2)C1=O)OC(C)(C)C.

What is the InChIKey of [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate?

The InChIKey is MSEFYUNBFJNYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H77FN11O7P/c1-57(2,3)77-79(75,78-58(4,5)6)76-37-70-53(73)19-24-68(56(70)74)43-27-46-47(39-11-12-39)36-69(55(46)62-32-43)44-30-59(31-44)20-25-65(26-21-59)33-38-17-22-66(23-18-38)50-28-40(15-16-48(50)60)71-41-13-14-42(71)35-67(34-41)51-29-49(63-64-54(51)61)45-9-7-8-10-52(45)72/h7-10,15-16,27-29,32,36,38-39,41-42,44,72H,11-14,17-26,30-31,33-35,37H2,1-6H3,(H2,61,64).

What are the key properties of [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate?

[3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate has a molecular weight of 1102.31 g/mol, XLogP of 10.86, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[7-[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-cyclopropylpyrrolo[2,3-b]pyridin-5-yl]-2,6-dioxo-1,3-diazinan-1-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 176563235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).