4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane

C40H51F2N6O2P — CID 172596443

About 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane

4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane (PubChem CID 172596443) has the molecular formula C40H51F2N6O2P and a molecular weight of 716.86 g/mol. Its IUPAC name is 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane.

Molecular Properties

• Compound Name: 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane
• PubChem CID: 172596443
• Molecular Formula: C40H51F2N6O2P
• Molecular Weight: 716.86 g/mol
• Exact Mass: 716.38
• IUPAC Name: 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC3CN4)c2\1.CP
• InChI: InChI=1S/C39H46F2N6O2.CH5P/c1-5-27-30(40)12-9-23-17-26(48)18-29(31(23)27)32-34(41)36-33(28(6-2)35(32)43-22(3)4)37(47-20-24-10-11-25(47)19-42-24)45-38(44-36)49-21-39-13-7-15-46(39)16-8-14-39;1-2/h6,9,12,17-18,22,24-25,42,48H,5,7-8,10-11,13-16,19-21H2,1-4H3;2H2,1H3/b28-6-,43-35+
• InChIKey: PRZQHOQRXWHYOL-FXCHPETLSA-N
• XLogP: 7.58
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.86
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane?

The IUPAC name of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane (CID 172596443) is 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane.

What is the SMILES notation for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane?

The canonical SMILES for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC3CN4)c2\1.CP.

What is the InChIKey of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane?

The InChIKey is PRZQHOQRXWHYOL-FXCHPETLSA-N. The full InChI is InChI=1S/C39H46F2N6O2.CH5P/c1-5-27-30(40)12-9-23-17-26(48)18-29(31(23)27)32-34(41)36-33(28(6-2)35(32)43-22(3)4)37(47-20-24-10-11-25(47)19-42-24)45-38(44-36)49-21-39-13-7-15-46(39)16-8-14-39;1-2/h6,9,12,17-18,22,24-25,42,48H,5,7-8,10-11,13-16,19-21H2,1-4H3;2H2,1H3/b28-6-,43-35+;.

What are the key properties of 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane?

4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane has a molecular weight of 716.86 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;methylphosphane is sourced from PubChem (CID 172596443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).