6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline

C28H31ClFN7O3S — CID 155682350

About 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline

6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline (PubChem CID 155682350) has the molecular formula C28H31ClFN7O3S and a molecular weight of 600.12 g/mol. Its IUPAC name is 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline
• PubChem CID: 155682350
• Molecular Formula: C28H31ClFN7O3S
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.19
• IUPAC Name: 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CNC4)C3)nc(OC3CCN(S(C)(=O)=O)CC3)nc2c1F
• InChI: InChI=1S/C28H31ClFN7O3S/c1-16-3-4-21-19(12-32-35-21)22(16)23-20(29)11-18-25(24(23)30)33-27(40-17-5-8-37(9-6-17)41(2,38)39)34-26(18)36-10-7-28(15-36)13-31-14-28/h3-4,11-12,17,31H,5-10,13-15H2,1-2H3,(H,32,35)
• InChIKey: RGXBQPBKDRCMRZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline?

The IUPAC name of 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline (CID 155682350) is 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline.

What is the SMILES notation for 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline?

The canonical SMILES for 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CNC4)C3)nc(OC3CCN(S(C)(=O)=O)CC3)nc2c1F.

What is the InChIKey of 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline?

The InChIKey is RGXBQPBKDRCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O3S/c1-16-3-4-21-19(12-32-35-21)22(16)23-20(29)11-18-25(24(23)30)33-27(40-17-5-8-37(9-6-17)41(2,38)39)34-26(18)36-10-7-28(15-36)13-31-14-28/h3-4,11-12,17,31H,5-10,13-15H2,1-2H3,(H,32,35).

What are the key properties of 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline?

6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline has a molecular weight of 600.12 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline is sourced from PubChem (CID 155682350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).