[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate

C33H35FN4O5 — CID 10348329

About [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate

[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate (PubChem CID 10348329) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate
• PubChem CID: 10348329
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate
• SMILES: CCc1c2c(nc3ccccc13)-c1cc([C@@](O)(CC)C(=O)NCCN(C)C)c(COC(=O)c3ccc(F)cc3)c(=O)n1C2
• InChI: InChI=1S/C33H35FN4O5/c1-5-22-23-9-7-8-10-27(23)36-29-24(22)18-38-28(29)17-26(33(42,6-2)32(41)35-15-16-37(3)4)25(30(38)39)19-43-31(40)20-11-13-21(34)14-12-20/h7-14,17,42H,5-6,15-16,18-19H2,1-4H3,(H,35,41)/t33-/m0/s1
• InChIKey: STFVADZQHCRKGS-XIFFEERXSA-N
• XLogP: 3.76
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate?

The IUPAC name of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate (CID 10348329) is [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate.

What is the SMILES notation for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate?

The canonical SMILES for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate is CCc1c2c(nc3ccccc13)-c1cc([C@@](O)(CC)C(=O)NCCN(C)C)c(COC(=O)c3ccc(F)cc3)c(=O)n1C2.

What is the InChIKey of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate?

The InChIKey is STFVADZQHCRKGS-XIFFEERXSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-5-22-23-9-7-8-10-27(23)36-29-24(22)18-38-28(29)17-26(33(42,6-2)32(41)35-15-16-37(3)4)25(30(38)39)19-43-31(40)20-11-13-21(34)14-12-20/h7-14,17,42H,5-6,15-16,18-19H2,1-4H3,(H,35,41)/t33-/m0/s1.

What are the key properties of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate?

[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate has a molecular weight of 586.66 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 10348329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).