(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one

C29H30ClFN4O6S — CID 153257753

About (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one (PubChem CID 153257753) has the molecular formula C29H30ClFN4O6S and a molecular weight of 617.10 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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 153257753
• Molecular Formula: C29H30ClFN4O6S
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.16
• IUPAC Name: (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one
• SMILES: O=C(/C=C/CN1CC2OCCOC2C1)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C29H30ClFN4O6S/c30-23-12-19(3-4-24(23)31)34-29-22-11-18(10-20(36)2-1-6-35-14-27-28(15-35)40-8-7-39-27)26(13-25(22)32-17-33-29)41-21-5-9-42(37,38)16-21/h1-4,11-13,17,21,27-28H,5-10,14-16H2,(H,32,33,34)/b2-1+
• InChIKey: WUPNOMQLYHWUHQ-OWOJBTEDSA-N
• XLogP: 3.50
• 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	617.10
LogP ≤ 5	3.50
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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one (CID 153257753) is (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one is O=C(/C=C/CN1CC2OCCOC2C1)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCS(=O)(=O)C1.

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

The InChIKey is WUPNOMQLYHWUHQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H30ClFN4O6S/c30-23-12-19(3-4-24(23)31)34-29-22-11-18(10-20(36)2-1-6-35-14-27-28(15-35)40-8-7-39-27)26(13-25(22)32-17-33-29)41-21-5-9-42(37,38)16-21/h1-4,11-13,17,21,27-28H,5-10,14-16H2,(H,32,33,34)/b2-1+.

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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one has a molecular weight of 617.10 g/mol, XLogP of 3.50, 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-[4-(3-chloro-4-fluoroanilino)-7-(1,1-dioxothiolan-3-yl)oxyquinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 153257753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).