1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

C40H50FN7O2 — CID 172596210

About 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 172596210) has the molecular formula C40H50FN7O2 and a molecular weight of 679.89 g/mol. Its IUPAC name is 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• PubChem CID: 172596210
• Molecular Formula: C40H50FN7O2
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.40
• IUPAC Name: 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• SMILES: C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CC(C)C4)nc(N3CC4CCC3CN4)c2\1
• InChI: InChI=1S/C40H50FN7O2/c1-7-28-30(41)13-10-25-16-31(49)44-37(33(25)28)32-24(6)35-34(29(8-2)36(32)43-22(3)4)38(48-20-26-11-12-27(48)18-42-26)46-39(45-35)50-21-40-14-9-15-47(40)19-23(5)17-40/h8,10,13,16,22-23,26-27,42H,7,9,11-12,14-15,17-21H2,1-6H3,(H,44,49)/b29-8-,43-36+
• InChIKey: AQKPLJCSIUFEBP-OCKHIDMXSA-N
• XLogP: 6.41
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (CID 172596210) is 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CC(C)C4)nc(N3CC4CCC3CN4)c2\1.

What is the InChIKey of 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The InChIKey is AQKPLJCSIUFEBP-OCKHIDMXSA-N. The full InChI is InChI=1S/C40H50FN7O2/c1-7-28-30(41)13-10-25-16-31(49)44-37(33(25)28)32-24(6)35-34(29(8-2)36(32)43-22(3)4)38(48-20-26-11-12-27(48)18-42-26)46-39(45-35)50-21-40-14-9-15-47(40)19-23(5)17-40/h8,10,13,16,22-23,26-27,42H,7,9,11-12,14-15,17-21H2,1-6H3,(H,44,49)/b29-8-,43-36+.

What are the key properties of 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 679.89 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 172596210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).