3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione

C30H29FN4O3 — CID 139255981

About 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione

3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 139255981) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
• PubChem CID: 139255981
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
• SMILES: C=CC1CN2CCC1CC2[C@H](Nc1c(Nc2ccc(F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H29FN4O3/c1-3-17-16-35-13-11-18(17)14-25(35)26(22-10-12-32-24-9-8-21(38-2)15-23(22)24)34-28-27(29(36)30(28)37)33-20-6-4-19(31)5-7-20/h3-10,12,15,17-18,25-26,33-34H,1,11,13-14,16H2,2H3/t17?,18?,25?,26-/m1/s1
• InChIKey: ZAXMGKFYYHXDMY-VLVPZGBMSA-N
• XLogP: 4.77
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione (CID 139255981) is 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione is C=CC1CN2CCC1CC2[C@H](Nc1c(Nc2ccc(F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?

The InChIKey is ZAXMGKFYYHXDMY-VLVPZGBMSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-3-17-16-35-13-11-18(17)14-25(35)26(22-10-12-32-24-9-8-21(38-2)15-23(22)24)34-28-27(29(36)30(28)37)33-20-6-4-19(31)5-7-20/h3-10,12,15,17-18,25-26,33-34H,1,11,13-14,16H2,2H3/t17?,18?,25?,26-/m1/s1.

What are the key properties of 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione?

3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 512.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139255981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).