(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

C26H27ClFN5O3 — CID 58085949

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (PubChem CID 58085949) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
• PubChem CID: 58085949
• Molecular Formula: C26H27ClFN5O3
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.18
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C2CCC1COC2
• InChI: InChI=1S/C26H27ClFN5O3/c1-2-36-24-12-22-19(26(30-15-29-22)31-16-5-8-21(28)20(27)10-16)11-23(24)32-25(34)4-3-9-33-17-6-7-18(33)14-35-13-17/h3-5,8,10-12,15,17-18H,2,6-7,9,13-14H2,1H3,(H,32,34)(H,29,30,31)/b4-3+
• InChIKey: KLTARKPCTVYDQY-ONEGZZNKSA-N
• XLogP: 4.92
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (CID 58085949) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C2CCC1COC2.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The InChIKey is KLTARKPCTVYDQY-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-2-36-24-12-22-19(26(30-15-29-22)31-16-5-8-21(28)20(27)10-16)11-23(24)32-25(34)4-3-9-33-17-6-7-18(33)14-35-13-17/h3-5,8,10-12,15,17-18H,2,6-7,9,13-14H2,1H3,(H,32,34)(H,29,30,31)/b4-3+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide has a molecular weight of 511.99 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is sourced from PubChem (CID 58085949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).