(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

C84H88F9N9O12 — CID 161035751

About (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (PubChem CID 161035751) has the molecular formula C84H88F9N9O12 and a molecular weight of 1586.66 g/mol. Its IUPAC name is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• PubChem CID: 161035751
• Molecular Formula: C84H88F9N9O12
• Molecular Weight: 1586.66 g/mol
• Exact Mass: 1585.64
• IUPAC Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• SMILES: CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N(CC2CCCO2)C3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N(CC2CCCO2)C3)c2ccc(C(F)(F)F)cc2O1.O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)N(CC1CCCO1)C2
• InChI: InChI=1S/C29H32F3N3O4.C28H28F3N3O4.C27H28F3N3O4/c1-3-28(4-2)15-19(23-10-8-20(29(30,31)32)13-25(23)39-28)12-26(36)33-21-9-7-18-16-35(17-22-6-5-11-38-22)27(37)34-24(18)14-21;29-28(30,31)19-5-7-22-18(14-27(8-2-9-27)38-24(22)12-19)11-25(35)32-20-6-4-17-15-34(16-21-3-1-10-37-21)26(36)33-23(17)13-20;1-26(2)13-17(21-8-6-18(27(28,29)30)11-23(21)37-26)10-24(34)31-19-7-5-16-14-33(15-20-4-3-9-36-20)25(35)32-22(16)12-19/h7-10,12-14,22H,3-6,11,15-17H2,1-2H3,(H,33,36)(H,34,37);4-7,11-13,21H,1-3,8-10,14-16H2,(H,32,35)(H,33,36);5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,31,34)(H,32,35)/b19-12+;18-11+;17-10+
• InChIKey: UAFPEMMHLRLTRB-DYSWKEOFSA-N
• XLogP: 18.37
• TPSA: 239.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1586.66
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (CID 161035751) is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

What is the SMILES notation for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The canonical SMILES for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N(CC2CCCO2)C3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N(CC2CCCO2)C3)c2ccc(C(F)(F)F)cc2O1.O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)N(CC1CCCO1)C2.

What is the InChIKey of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The InChIKey is UAFPEMMHLRLTRB-DYSWKEOFSA-N. The full InChI is InChI=1S/C29H32F3N3O4.C28H28F3N3O4.C27H28F3N3O4/c1-3-28(4-2)15-19(23-10-8-20(29(30,31)32)13-25(23)39-28)12-26(36)33-21-9-7-18-16-35(17-22-6-5-11-38-22)27(37)34-24(18)14-21;29-28(30,31)19-5-7-22-18(14-27(8-2-9-27)38-24(22)12-19)11-25(35)32-20-6-4-17-15-34(16-21-3-1-10-37-21)26(36)33-23(17)13-20;1-26(2)13-17(21-8-6-18(27(28,29)30)11-23(21)37-26)10-24(34)31-19-7-5-16-14-33(15-20-4-3-9-36-20)25(35)32-22(16)12-19/h7-10,12-14,22H,3-6,11,15-17H2,1-2H3,(H,33,36)(H,34,37);4-7,11-13,21H,1-3,8-10,14-16H2,(H,32,35)(H,33,36);5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,31,34)(H,32,35)/b19-12+;18-11+;17-10+.

What are the key properties of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide has a molecular weight of 1586.66 g/mol, XLogP of 18.37, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is sourced from PubChem (CID 161035751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).