2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde

C27H28F3N3O5 — CID 176986777

About 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde

2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde (PubChem CID 176986777) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
• PubChem CID: 176986777
• Molecular Formula: C27H28F3N3O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
• SMILES: COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)cc2c1CN1CCC(F)(F)C(CO)C1
• InChI: InChI=1S/C27H28F3N3O5/c1-14-5-16-18(9-32-4-3-27(29,30)15(8-32)11-34)19-10-33-23(25(19)31-22(16)7-21(14)28)6-17(24(36)12-35)20(13-38-2)26(33)37/h5-7,12,15,24,34,36H,3-4,8-11,13H2,1-2H3
• InChIKey: JPWMQONKPVWHFY-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde (CID 176986777) is 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde.

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

The canonical SMILES for 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)cc2c1CN1CCC(F)(F)C(CO)C1.

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

The InChIKey is JPWMQONKPVWHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-14-5-16-18(9-32-4-3-27(29,30)15(8-32)11-34)19-10-33-23(25(19)31-22(16)7-21(14)28)6-17(24(36)12-35)20(13-38-2)26(33)37/h5-7,12,15,24,34,36H,3-4,8-11,13H2,1-2H3.

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

2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde has a molecular weight of 531.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 176986777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).