1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C37H43F4N5O4 — CID 156546522

About 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546522) has the molecular formula C37H43F4N5O4 and a molecular weight of 697.77 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546522
• Molecular Formula: C37H43F4N5O4
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.33
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5ccccc5F)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C37H43F4N5O4/c1-3-30(47)46-21-36(22-46)12-16-45(17-13-36)34-28-20-27(24-8-9-24)31(26-6-4-5-7-29(26)38)33(49-23-37(39,40)41)32(28)42-35(43-34)50-25-10-14-44(15-11-25)18-19-48-2/h3-7,20,24-25H,1,8-19,21-23H2,2H3
• InChIKey: NZAQWIFKEXCAAU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546522) is 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5ccccc5F)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is NZAQWIFKEXCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F4N5O4/c1-3-30(47)46-21-36(22-46)12-16-45(17-13-36)34-28-20-27(24-8-9-24)31(26-6-4-5-7-29(26)38)33(49-23-37(39,40)41)32(28)42-35(43-34)50-25-10-14-44(15-11-25)18-19-48-2/h3-7,20,24-25H,1,8-19,21-23H2,2H3.

What are the key properties of 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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 697.77 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-7-(2-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-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 156546522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).