[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane

C27H31F3N4O5 — CID 166138609

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

[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (PubChem CID 166138609) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.

Molecular Properties

• Compound Name: [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
• PubChem CID: 166138609
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
• SMILES: CC.Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(N)cc2c1CN1CCC(F)(F)C(CO)C1
• InChI: InChI=1S/C25H25F3N4O5.C2H6/c1-12-4-21-22-16(9-32(21)23(34)17(12)11-37-24(35)36)15(14-5-19(29)18(26)6-20(14)30-22)8-31-3-2-25(27,28)13(7-31)10-33;1-2/h4-6,13,33H,2-3,7-11,29H2,1H3,(H,35,36);1-2H3
• InChIKey: PQGARNVDDLDDAR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (CID 166138609) is [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.

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

The canonical SMILES for [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is CC.Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(N)cc2c1CN1CCC(F)(F)C(CO)C1.

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

The InChIKey is PQGARNVDDLDDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5.C2H6/c1-12-4-21-22-16(9-32(21)23(34)17(12)11-37-24(35)36)15(14-5-19(29)18(26)6-20(14)30-22)8-31-3-2-25(27,28)13(7-31)10-33;1-2/h4-6,13,33H,2-3,7-11,29H2,1H3,(H,35,36);1-2H3.

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

[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane has a molecular weight of 548.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is sourced from PubChem (CID 166138609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).