2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid

C28H39FN4O5 — CID 171520939

About 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid

2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid (PubChem CID 171520939) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid.

Molecular Properties

• Compound Name: 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid
• PubChem CID: 171520939
• Molecular Formula: C28H39FN4O5
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid
• SMILES: CC.COCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(N)cc2c1CN(C)CCCCCO.O=CO
• InChI: InChI=1S/C25H31FN4O3.C2H6.CH2O2/c1-15-9-23-24-18(13-30(23)25(32)19(15)14-33-3)17(12-29(2)7-5-4-6-8-31)16-10-21(27)20(26)11-22(16)28-24;1-2;2-1-3/h9-11,31H,4-8,12-14,27H2,1-3H3;1-2H3;1H,(H,2,3)
• InChIKey: GPYOQAZEBGMNSJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 130.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid?

The IUPAC name of 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid (CID 171520939) is 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid.

What is the SMILES notation for 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid?

The canonical SMILES for 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid is CC.COCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(N)cc2c1CN(C)CCCCCO.O=CO.

What is the InChIKey of 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid?

The InChIKey is GPYOQAZEBGMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3.C2H6.CH2O2/c1-15-9-23-24-18(13-30(23)25(32)19(15)14-33-3)17(12-29(2)7-5-4-6-8-31)16-10-21(27)20(26)11-22(16)28-24;1-2;2-1-3/h9-11,31H,4-8,12-14,27H2,1-3H3;1-2H3;1H,(H,2,3).

What are the key properties of 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid?

2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid has a molecular weight of 530.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid is sourced from PubChem (CID 171520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).