1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone

C27H31ClFN5O3 — CID 90284562

About 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone

1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone (PubChem CID 90284562) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
• PubChem CID: 90284562
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
• SMILES: COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCC2(CCN(C(C)=O)C2)C1
• InChI: InChI=1S/C27H31ClFN5O3/c1-18(35)34-10-7-27(16-34)6-9-33(15-27)8-3-11-37-25-13-20-22(14-24(25)36-2)30-17-31-26(20)32-23-12-19(28)4-5-21(23)29/h4-5,12-14,17H,3,6-11,15-16H2,1-2H3,(H,30,31,32)
• InChIKey: WSDKEKRWXNQJLR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.89
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-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?

The IUPAC name of 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone (CID 90284562) is 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone.

What is the SMILES notation for 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?

The canonical SMILES for 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone is COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCC2(CCN(C(C)=O)C2)C1.

What is the InChIKey of 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?

The InChIKey is WSDKEKRWXNQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-18(35)34-10-7-27(16-34)6-9-33(15-27)8-3-11-37-25-13-20-22(14-24(25)36-2)30-17-31-26(20)32-23-12-19(28)4-5-21(23)29/h4-5,12-14,17H,3,6-11,15-16H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?

1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone has a molecular weight of 528.03 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone is sourced from PubChem (CID 90284562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).