7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane

C29H29ClFN5O5S — CID 165058146

About 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane

7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane (PubChem CID 165058146) has the molecular formula C29H29ClFN5O5S and a molecular weight of 614.10 g/mol. Its IUPAC name is 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
• PubChem CID: 165058146
• Molecular Formula: C29H29ClFN5O5S
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.16
• IUPAC Name: 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
• SMILES: C=S(=O)(O)c1ccc(C)cc1.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O
• InChI: InChI=1S/C21H19ClFN5O3.C8H10O2S/c1-27-8-21(9-27)10-28(20(29)31-21)16-6-12-15(7-17(16)30-2)24-11-25-19(12)26-14-5-3-4-13(22)18(14)23;1-7-3-5-8(6-4-7)11(2,9)10/h3-7,11H,8-10H2,1-2H3,(H,24,25,26);3-6H,2H2,1H3,(H,9,10)
• InChIKey: QTQFNJQGDGAOFG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The IUPAC name of 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane (CID 165058146) is 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane.

What is the SMILES notation for 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The canonical SMILES for 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane is C=S(=O)(O)c1ccc(C)cc1.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O.

What is the InChIKey of 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The InChIKey is QTQFNJQGDGAOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3.C8H10O2S/c1-27-8-21(9-27)10-28(20(29)31-21)16-6-12-15(7-17(16)30-2)24-11-25-19(12)26-14-5-3-4-13(22)18(14)23;1-7-3-5-8(6-4-7)11(2,9)10/h3-7,11H,8-10H2,1-2H3,(H,24,25,26);3-6H,2H2,1H3,(H,9,10).

What are the key properties of 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane has a molecular weight of 614.10 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane is sourced from PubChem (CID 165058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).