1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C35H38F3N7O3S — CID 156546220

About 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546220) has the molecular formula C35H38F3N7O3S and a molecular weight of 693.80 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546220
• Molecular Formula: C35H38F3N7O3S
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.27
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CCS(=O)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C35H38F3N7O3S/c1-3-27(46)45-18-34(19-45)8-10-43(11-9-34)32-24-16-23(22-5-6-22)29(28-21(2)4-7-26-25(28)17-39-42-26)31(48-20-35(36,37)38)30(24)40-33(41-32)44-12-14-49(47)15-13-44/h3-4,7,16-17,22H,1,5-6,8-15,18-20H2,2H3,(H,39,42)
• InChIKey: UXNWVPBFCHTOHO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546220) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CCS(=O)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is UXNWVPBFCHTOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3S/c1-3-27(46)45-18-34(19-45)8-10-43(11-9-34)32-24-16-23(22-5-6-22)29(28-21(2)4-7-26-25(28)17-39-42-26)31(48-20-35(36,37)38)30(24)40-33(41-32)44-12-14-49(47)15-13-44/h3-4,7,16-17,22H,1,5-6,8-15,18-20H2,2H3,(H,39,42).

What are the key properties of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 693.80 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).