tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C32H37ClFN7O3 — CID 155683753

About tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 155683753) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 155683753
• Molecular Formula: C32H37ClFN7O3
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.26
• IUPAC Name: tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC3CCN(C)CC3)nc2c1F
• InChI: InChI=1S/C32H37ClFN7O3/c1-18-6-7-23-21(13-35-38-23)24(18)25-22(33)12-20-27(26(25)34)36-29(43-19-8-10-39(5)11-9-19)37-28(20)40-14-32(15-40)16-41(17-32)30(42)44-31(2,3)4/h6-7,12-13,19H,8-11,14-17H2,1-5H3,(H,35,38)
• InChIKey: MSWOXDMVQWWBNE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 155683753) is tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC3CCN(C)CC3)nc2c1F.

What is the InChIKey of tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is MSWOXDMVQWWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O3/c1-18-6-7-23-21(13-35-38-23)24(18)25-22(33)12-20-27(26(25)34)36-29(43-19-8-10-39(5)11-9-19)37-28(20)40-14-32(15-40)16-41(17-32)30(42)44-31(2,3)4/h6-7,12-13,19H,8-11,14-17H2,1-5H3,(H,35,38).

What are the key properties of tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 622.15 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 155683753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).