3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H23ClF2N6O4 — CID 168872050

About 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872050) has the molecular formula C29H23ClF2N6O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168872050
• Molecular Formula: C29H23ClF2N6O4
• Molecular Weight: 592.99 g/mol
• Exact Mass: 592.14
• IUPAC Name: 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H23ClF2N6O4/c1-42-24-10-21-17(27(35-13-34-21)36-15-3-5-20(31)19(30)8-15)9-22(24)33-11-14-2-4-16-18(26(14)32)12-38(29(16)41)23-6-7-25(39)37-28(23)40/h2-5,8-10,13,23,33H,6-7,11-12H2,1H3,(H,34,35,36)(H,37,39,40)
• InChIKey: BCFKCVXTFYMMTO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872050) is 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NCc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BCFKCVXTFYMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF2N6O4/c1-42-24-10-21-17(27(35-13-34-21)36-15-3-5-20(31)19(30)8-15)9-22(24)33-11-14-2-4-16-18(26(14)32)12-38(29(16)41)23-6-7-25(39)37-28(23)40/h2-5,8-10,13,23,33H,6-7,11-12H2,1H3,(H,34,35,36)(H,37,39,40).

What are the key properties of 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 592.99 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).