2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide

C30H34F3N3O4 — CID 72529362

About 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide (PubChem CID 72529362) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide
• PubChem CID: 72529362
• Molecular Formula: C30H34F3N3O4
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide
• SMILES: CCC1(CC)CC(=CC(=O)Nc2ccc3c(c2)N(C)C(=O)N(C2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C30H34F3N3O4/c1-4-29(5-2)17-20(24-9-7-21(30(31,32)33)15-26(24)40-29)14-27(37)34-22-8-6-19-18-36(23-10-12-39-13-11-23)28(38)35(3)25(19)16-22/h6-9,14-16,23H,4-5,10-13,17-18H2,1-3H3,(H,34,37)
• InChIKey: VVGGTPYLFFQWFA-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide?

The IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide (CID 72529362) is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide.

What is the SMILES notation for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide?

The canonical SMILES for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide is CCC1(CC)CC(=CC(=O)Nc2ccc3c(c2)N(C)C(=O)N(C2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide?

The InChIKey is VVGGTPYLFFQWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-4-29(5-2)17-20(24-9-7-21(30(31,32)33)15-26(24)40-29)14-27(37)34-22-8-6-19-18-36(23-10-12-39-13-11-23)28(38)35(3)25(19)16-22/h6-9,14-16,23H,4-5,10-13,17-18H2,1-3H3,(H,34,37).

What are the key properties of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide?

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide has a molecular weight of 557.61 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[1-methyl-3-(oxan-4-yl)-2-oxo-4H-quinazolin-7-yl]acetamide is sourced from PubChem (CID 72529362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).