4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile

C32H24Cl2FN5O6 — CID 168872601

About 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 168872601) has the molecular formula C32H24Cl2FN5O6 and a molecular weight of 664.48 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 168872601
• Molecular Formula: C32H24Cl2FN5O6
• Molecular Weight: 664.48 g/mol
• Exact Mass: 663.11
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C32H24Cl2FN5O6/c1-44-25-10-23(20(33)8-21(25)34)38-30-16(11-36)12-37-22-9-27(26(45-2)7-18(22)30)46-14-15-3-4-17-19(29(15)35)13-40(32(17)43)24-5-6-28(41)39-31(24)42/h3-4,7-10,12,24H,5-6,13-14H2,1-2H3,(H,37,38)(H,39,41,42)
• InChIKey: ITNZCIWWCVURBW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile (CID 168872601) is 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is ITNZCIWWCVURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2FN5O6/c1-44-25-10-23(20(33)8-21(25)34)38-30-16(11-36)12-37-22-9-27(26(45-2)7-18(22)30)46-14-15-3-4-17-19(29(15)35)13-40(32(17)43)24-5-6-28(41)39-31(24)42/h3-4,7-10,12,24H,5-6,13-14H2,1-2H3,(H,37,38)(H,39,41,42).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 664.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 168872601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).