tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C33H39ClFN7O3 — CID 175930531

About tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 175930531) has the molecular formula C33H39ClFN7O3 and a molecular weight of 636.17 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 175930531
• Molecular Formula: C33H39ClFN7O3
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.28
• IUPAC Name: tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC3CCN(C)CC3)nc2c1F
• InChI: InChI=1S/C33H39ClFN7O3/c1-19-6-7-24-22(15-36-39-24)25(19)26-23(34)14-21-28(27(26)35)37-30(44-20-8-11-40(5)12-9-20)38-29(21)41-13-10-33(16-41)17-42(18-33)31(43)45-32(2,3)4/h6-7,14-15,20H,8-13,16-18H2,1-5H3,(H,36,39)
• InChIKey: IZSSWRAORGNFQM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 175930531) is tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC3CCN(C)CC3)nc2c1F.

What is the InChIKey of tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is IZSSWRAORGNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN7O3/c1-19-6-7-24-22(15-36-39-24)25(19)26-23(34)14-21-28(27(26)35)37-30(44-20-8-11-40(5)12-9-20)38-29(21)41-13-10-33(16-41)17-42(18-33)31(43)45-32(2,3)4/h6-7,14-15,20H,8-13,16-18H2,1-5H3,(H,36,39).

What are the key properties of tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 636.17 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175930531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).