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

C31H32ClFN4O5 — CID 147319352

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

(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one (PubChem CID 147319352) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 147319352
• Molecular Formula: C31H32ClFN4O5
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.20
• IUPAC Name: (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one
• SMILES: O=C(/C=C/CN1C[C@@H]2OCCO[C@H]2C1)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21
• InChI: InChI=1S/C31H32ClFN4O5/c32-25-10-19(3-4-26(25)33)36-31-21-9-18(8-20(38)2-1-5-37-12-29-30(13-37)41-7-6-40-29)28(11-27(21)34-17-35-31)42-16-24-22-14-39-15-23(22)24/h1-4,9-11,17,22-24,29-30H,5-8,12-16H2,(H,34,35,36)/b2-1+/t22?,23?,24?,29-,30-/m0/s1
• InChIKey: CZMMIXJNWLOZJV-AAQZXPEDSA-N
• XLogP: 4.20
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
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)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one?

The IUPAC name of (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one (CID 147319352) is (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one.

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

The canonical SMILES for (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one is O=C(/C=C/CN1C[C@@H]2OCCO[C@H]2C1)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21.

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

The InChIKey is CZMMIXJNWLOZJV-AAQZXPEDSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c32-25-10-19(3-4-26(25)33)36-31-21-9-18(8-20(38)2-1-5-37-12-29-30(13-37)41-7-6-40-29)28(11-27(21)34-17-35-31)42-16-24-22-14-39-15-23(22)24/h1-4,9-11,17,22-24,29-30H,5-8,12-16H2,(H,34,35,36)/b2-1+/t22?,23?,24?,29-,30-/m0/s1.

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

(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 595.07 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 147319352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).