[12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane

C30H32FN5O6 — CID 176986781

About [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane

[12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (PubChem CID 176986781) has the molecular formula C30H32FN5O6 and a molecular weight of 577.61 g/mol. Its IUPAC name is [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.

Molecular Properties

• Compound Name: [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
• PubChem CID: 176986781
• Molecular Formula: C30H32FN5O6
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
• SMILES: CC.COc1cc2c(CNC(=O)NCc3ccc(N)cc3)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3
• InChI: InChI=1S/C28H26FN5O6.C2H6/c1-14-7-23-25-19(12-34(23)26(35)20(14)13-40-28(37)38)18(17-8-24(39-2)21(29)9-22(17)33-25)11-32-27(36)31-10-15-3-5-16(30)6-4-15;1-2/h3-9H,10-13,30H2,1-2H3,(H,37,38)(H2,31,32,36);1-2H3
• InChIKey: ZXYHHZXGEJOWEW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?

The IUPAC name of [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (CID 176986781) is [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.

What is the SMILES notation for [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?

The canonical SMILES for [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is CC.COc1cc2c(CNC(=O)NCc3ccc(N)cc3)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3.

What is the InChIKey of [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?

The InChIKey is ZXYHHZXGEJOWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O6.C2H6/c1-14-7-23-25-19(12-34(23)26(35)20(14)13-40-28(37)38)18(17-8-24(39-2)21(29)9-22(17)33-25)11-32-27(36)31-10-15-3-5-16(30)6-4-15;1-2/h3-9H,10-13,30H2,1-2H3,(H,37,38)(H2,31,32,36);1-2H3.

What are the key properties of [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?

[12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane has a molecular weight of 577.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is sourced from PubChem (CID 176986781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).