2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane

C23H26FN3O4 — CID 156842121

About 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane

2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane (PubChem CID 156842121) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane.

Molecular Properties

• Compound Name: 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
• PubChem CID: 156842121
• Molecular Formula: C23H26FN3O4
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.19
• IUPAC Name: 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
• SMILES: CC.COCc1c(C(O)C=O)cc2n(c1=O)Cc1cc3c(CN)c(C)c(F)cc3nc1-2
• InChI: InChI=1S/C21H20FN3O4.C2H6/c1-10-14(6-23)12-3-11-7-25-18(20(11)24-17(12)5-16(10)22)4-13(19(27)8-26)15(9-29-2)21(25)28;1-2/h3-5,8,19,27H,6-7,9,23H2,1-2H3;1-2H3
• InChIKey: LRQPKRXCYYYSDW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane?

The IUPAC name of 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane (CID 156842121) is 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane.

What is the SMILES notation for 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane?

The canonical SMILES for 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane is CC.COCc1c(C(O)C=O)cc2n(c1=O)Cc1cc3c(CN)c(C)c(F)cc3nc1-2.

What is the InChIKey of 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane?

The InChIKey is LRQPKRXCYYYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4.C2H6/c1-10-14(6-23)12-3-11-7-25-18(20(11)24-17(12)5-16(10)22)4-13(19(27)8-26)15(9-29-2)21(25)28;1-2/h3-5,8,19,27H,6-7,9,23H2,1-2H3;1-2H3.

What are the key properties of 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane?

2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane has a molecular weight of 427.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane is sourced from PubChem (CID 156842121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).