5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C29H20ClF2N5O6 — CID 168871113

About 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 168871113) has the molecular formula C29H20ClF2N5O6 and a molecular weight of 607.96 g/mol. Its IUPAC name is 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 168871113
• Molecular Formula: C29H20ClF2N5O6
• Molecular Weight: 607.96 g/mol
• Exact Mass: 607.11
• IUPAC Name: 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H20ClF2N5O6/c1-42-20-10-18-15(26(34-12-33-18)35-17-4-2-3-16(30)25(17)32)9-21(20)43-11-13-5-6-14-23(24(13)31)29(41)37(28(14)40)19-7-8-22(38)36-27(19)39/h2-6,9-10,12,19H,7-8,11H2,1H3,(H,33,34,35)(H,36,38,39)
• InChIKey: BPCCAUNSUKNFJK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	4.29
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 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 168871113) is 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is BPCCAUNSUKNFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N5O6/c1-42-20-10-18-15(26(34-12-33-18)35-17-4-2-3-16(30)25(17)32)9-21(20)43-11-13-5-6-14-23(24(13)31)29(41)37(28(14)40)19-7-8-22(38)36-27(19)39/h2-6,9-10,12,19H,7-8,11H2,1H3,(H,33,34,35)(H,36,38,39).

What are the key properties of 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 607.96 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 168871113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).