1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one

C26H28ClFN4O4 — CID 20819638

About 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one

1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one (PubChem CID 20819638) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
• PubChem CID: 20819638
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1
• InChI: InChI=1S/C26H28ClFN4O4/c27-20-13-17(4-5-21(20)28)31-26-19-14-24(36-18-6-11-34-12-7-18)23(15-22(19)29-16-30-26)35-10-2-9-32-8-1-3-25(32)33/h4-5,13-16,18H,1-3,6-12H2,(H,29,30,31)
• InChIKey: BQCSRXADDAOWAB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one (CID 20819638) is 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one is O=C1CCCN1CCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1.

What is the InChIKey of 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one?

The InChIKey is BQCSRXADDAOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c27-20-13-17(4-5-21(20)28)31-26-19-14-24(36-18-6-11-34-12-7-18)23(15-22(19)29-16-30-26)35-10-2-9-32-8-1-3-25(32)33/h4-5,13-16,18H,1-3,6-12H2,(H,29,30,31).

What are the key properties of 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one?

1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one has a molecular weight of 514.99 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 20819638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).