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

C27H27ClF2N4O4 — CID 161091770

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

(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one (PubChem CID 161091770) has the molecular formula C27H27ClF2N4O4 and a molecular weight of 544.99 g/mol. Its IUPAC name is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
• PubChem CID: 161091770
• Molecular Formula: C27H27ClF2N4O4
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.17
• IUPAC Name: (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN1C[C@@H]2OCCO[C@@H]2C1
• InChI: InChI=1S/C27H27ClF2N4O4/c1-2-36-24-12-22-18(27(32-15-31-22)33-17-3-4-20(29)19(28)11-17)9-16(24)10-23(35)21(30)5-6-34-13-25-26(14-34)38-8-7-37-25/h3-5,9,11-12,15,25-26H,2,6-8,10,13-14H2,1H3,(H,31,32,33)/b21-5+/t25-,26+
• InChIKey: NZEJTXLHMPELON-HKVMHJQESA-N
• XLogP: 4.63
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one (CID 161091770) is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one.

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

The canonical SMILES for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN1C[C@@H]2OCCO[C@@H]2C1.

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

The InChIKey is NZEJTXLHMPELON-HKVMHJQESA-N. The full InChI is InChI=1S/C27H27ClF2N4O4/c1-2-36-24-12-22-18(27(32-15-31-22)33-17-3-4-20(29)19(28)11-17)9-16(24)10-23(35)21(30)5-6-34-13-25-26(14-34)38-8-7-37-25/h3-5,9,11-12,15,25-26H,2,6-8,10,13-14H2,1H3,(H,31,32,33)/b21-5+/t25-,26+.

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

(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one has a molecular weight of 544.99 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one is sourced from PubChem (CID 161091770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).