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

C26H26ClFN4O4 — CID 148648061

About (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one

(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one (PubChem CID 148648061) has the molecular formula C26H26ClFN4O4 and a molecular weight of 515.99 g/mol. Its IUPAC name is (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 148648061
• Molecular Formula: C26H26ClFN4O4
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
• SMILES: [2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
• InChI: InChI=1S/C26H26ClFN4O4/c1-34-23-12-22-19(26(30-15-29-22)31-17-4-5-21(28)20(27)11-17)10-16(23)9-18(33)3-2-6-32-13-24-25(14-32)36-8-7-35-24/h2-5,10-12,15,24-25H,6-9,13-14H2,1H3,(H,29,30,31)/b3-2+/t24-,25+/i1D3
• InChIKey: NLJATKKMEILCMY-AHHGRKJOSA-N
• XLogP: 3.94
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one?

The IUPAC name of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one (CID 148648061) is (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one.

What is the SMILES notation for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one?

The canonical SMILES for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one is [2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.

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

The InChIKey is NLJATKKMEILCMY-AHHGRKJOSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-34-23-12-22-19(26(30-15-29-22)31-17-4-5-21(28)20(27)11-17)10-16(23)9-18(33)3-2-6-32-13-24-25(14-32)36-8-7-35-24/h2-5,10-12,15,24-25H,6-9,13-14H2,1H3,(H,29,30,31)/b3-2+/t24-,25+/i1D3.

What are the key properties of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one?

(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 515.99 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 148648061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).