(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one

C33H33FN4O4 — CID 158219649

About (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 158219649) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 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-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 158219649
• Molecular Formula: C33H33FN4O4
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.25
• IUPAC Name: (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one
• SMILES: Cc1cc(Nc2ncnc3cc(C#CC4C5COCC45)c(CC(=O)/C=C/CN4CC5OCCOC5C4)cc23)ccc1F
• InChI: InChI=1S/C33H33FN4O4/c1-20-11-23(5-7-29(20)34)37-33-26-13-22(12-24(39)3-2-8-38-15-31-32(16-38)42-10-9-41-31)21(14-30(26)35-19-36-33)4-6-25-27-17-40-18-28(25)27/h2-3,5,7,11,13-14,19,25,27-28,31-32H,8-10,12,15-18H2,1H3,(H,35,36,37)/b3-2+
• InChIKey: FQNYJCYNTQEVLW-NSCUHMNNSA-N
• XLogP: 3.83
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one (CID 158219649) is (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one is Cc1cc(Nc2ncnc3cc(C#CC4C5COCC45)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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one?

The InChIKey is FQNYJCYNTQEVLW-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-20-11-23(5-7-29(20)34)37-33-26-13-22(12-24(39)3-2-8-38-15-31-32(16-38)42-10-9-41-31)21(14-30(26)35-19-36-33)4-6-25-27-17-40-18-28(25)27/h2-3,5,7,11,13-14,19,25,27-28,31-32H,8-10,12,15-18H2,1H3,(H,35,36,37)/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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]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-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 568.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 158219649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).