2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

C24H24Cl2FN5O2 — CID 146246283

About 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 146246283) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• PubChem CID: 146246283
• Molecular Formula: C24H24Cl2FN5O2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• SMILES: COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O
• InChI: InChI=1S/C24H24Cl2FN5O2/c1-31-7-5-24(6-8-31)11-20(33)32(12-24)18-9-14-17(10-19(18)34-2)28-13-29-23(14)30-16-4-3-15(25)21(26)22(16)27/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,28,29,30)
• InChIKey: PRKFDXKUFBZUEG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one?

The IUPAC name of 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one (CID 146246283) is 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one.

What is the SMILES notation for 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one?

The canonical SMILES for 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.

What is the InChIKey of 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one?

The InChIKey is PRKFDXKUFBZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-31-7-5-24(6-8-31)11-20(33)32(12-24)18-9-14-17(10-19(18)34-2)28-13-29-23(14)30-16-4-3-15(25)21(26)22(16)27/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,28,29,30).

What are the key properties of 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one?

2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 504.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146246283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).