(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide

C25H24ClF2N5O4 — CID 86305913

About (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide

(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide (PubChem CID 86305913) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
• PubChem CID: 86305913
• Molecular Formula: C25H24ClF2N5O4
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.15
• IUPAC Name: (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1C[C@@H]2OCCO[C@H]2C1
• InChI: InChI=1S/C25H24ClF2N5O4/c1-35-21-10-19-15(24(30-13-29-19)31-14-2-3-17(27)16(26)8-14)9-20(21)32-25(34)18(28)4-5-33-11-22-23(12-33)37-7-6-36-22/h2-4,8-10,13,22-23H,5-7,11-12H2,1H3,(H,32,34)(H,29,30,31)/b18-4-/t22-,23-/m0/s1
• InChIKey: XZSKZQDFHWXANS-AGHWLFPJSA-N
• XLogP: 4.07
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide?

The IUPAC name of (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide (CID 86305913) is (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide.

What is the SMILES notation for (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide?

The canonical SMILES for (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1C[C@@H]2OCCO[C@H]2C1.

What is the InChIKey of (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide?

The InChIKey is XZSKZQDFHWXANS-AGHWLFPJSA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c1-35-21-10-19-15(24(30-13-29-19)31-14-2-3-17(27)16(26)8-14)9-20(21)32-25(34)18(28)4-5-33-11-22-23(12-33)37-7-6-36-22/h2-4,8-10,13,22-23H,5-7,11-12H2,1H3,(H,32,34)(H,29,30,31)/b18-4-/t22-,23-/m0/s1.

What are the key properties of (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide?

(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide has a molecular weight of 531.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide is sourced from PubChem (CID 86305913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).