(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one

C30H33FN4O6S — CID 158219650

About (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one

(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one (PubChem CID 158219650) has the molecular formula C30H33FN4O6S and a molecular weight of 596.68 g/mol. Its IUPAC name is (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 158219650
• Molecular Formula: C30H33FN4O6S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.21
• IUPAC Name: (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one
• SMILES: Cc1cc(Nc2ncnc3cc(OC4CCS(=O)(=O)C4)c(CC(=O)/C=C/CN4CC5OCCOC5C4)cc23)ccc1F
• InChI: InChI=1S/C30H33FN4O6S/c1-19-11-21(4-5-25(19)31)34-30-24-13-20(12-22(36)3-2-7-35-15-28-29(16-35)40-9-8-39-28)27(14-26(24)32-18-33-30)41-23-6-10-42(37,38)17-23/h2-5,11,13-14,18,23,28-29H,6-10,12,15-17H2,1H3,(H,32,33,34)/b3-2+
• InChIKey: LYKIRJAEKAMSNX-NSCUHMNNSA-N
• XLogP: 3.15
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one?

The IUPAC name of (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one (CID 158219650) is (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one.

What is the SMILES notation for (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one?

The canonical SMILES for (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one is Cc1cc(Nc2ncnc3cc(OC4CCS(=O)(=O)C4)c(CC(=O)/C=C/CN4CC5OCCOC5C4)cc23)ccc1F.

What is the InChIKey of (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one?

The InChIKey is LYKIRJAEKAMSNX-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H33FN4O6S/c1-19-11-21(4-5-25(19)31)34-30-24-13-20(12-22(36)3-2-7-35-15-28-29(16-35)40-9-8-39-28)27(14-26(24)32-18-33-30)41-23-6-10-42(37,38)17-23/h2-5,11,13-14,18,23,28-29H,6-10,12,15-17H2,1H3,(H,32,33,34)/b3-2+.

What are the key properties of (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one?

(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 596.68 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 158219650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).