(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide

C30H30ClF2N5O5 — CID 86305523

About (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide

(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide (PubChem CID 86305523) has the molecular formula C30H30ClF2N5O5 and a molecular weight of 614.05 g/mol. Its IUPAC name is (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
• PubChem CID: 86305523
• Molecular Formula: C30H30ClF2N5O5
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.19
• IUPAC Name: (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
• SMILES: O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)/C(F)=C\CN1C[C@@H]2OCCO[C@@H]2C1
• InChI: InChI=1S/C30H30ClF2N5O5/c31-21-7-16(1-2-22(21)32)36-29-17-8-25(26(9-24(17)34-15-35-29)43-14-20-18-12-40-13-19(18)20)37-30(39)23(33)3-4-38-10-27-28(11-38)42-6-5-41-27/h1-3,7-9,15,18-20,27-28H,4-6,10-14H2,(H,37,39)(H,34,35,36)/b23-3+/t18?,19?,20?,27-,28+
• InChIKey: WIIDIAAXCZHNSO-FDBYQPMNSA-N
• XLogP: 4.33
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide?

The IUPAC name of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide (CID 86305523) is (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide.

What is the SMILES notation for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide?

The canonical SMILES for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)/C(F)=C\CN1C[C@@H]2OCCO[C@@H]2C1.

What is the InChIKey of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide?

The InChIKey is WIIDIAAXCZHNSO-FDBYQPMNSA-N. The full InChI is InChI=1S/C30H30ClF2N5O5/c31-21-7-16(1-2-22(21)32)36-29-17-8-25(26(9-24(17)34-15-35-29)43-14-20-18-12-40-13-19(18)20)37-30(39)23(33)3-4-38-10-27-28(11-38)42-6-5-41-27/h1-3,7-9,15,18-20,27-28H,4-6,10-14H2,(H,37,39)(H,34,35,36)/b23-3+/t18?,19?,20?,27-,28+.

What are the key properties of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide?

(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide has a molecular weight of 614.05 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide is sourced from PubChem (CID 86305523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).