(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide

C27H30F3N3O4 — CID 59150330

About (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide (PubChem CID 59150330) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide
• PubChem CID: 59150330
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide
• SMILES: CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N([C@@H](C)CO)C3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C27H30F3N3O4/c1-4-26(5-2)13-18(21-9-7-19(27(28,29)30)11-23(21)37-26)10-24(35)31-20-8-6-17-14-33(16(3)15-34)25(36)32-22(17)12-20/h6-12,16,34H,4-5,13-15H2,1-3H3,(H,31,35)(H,32,36)/b18-10+/t16-/m0/s1
• InChIKey: RXTCGMUIKXPXEO-HKJBKDEOSA-N
• XLogP: 5.80
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
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 (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide (CID 59150330) is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide.

What is the SMILES notation for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The canonical SMILES for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide is CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)N([C@@H](C)CO)C3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

The InChIKey is RXTCGMUIKXPXEO-HKJBKDEOSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-4-26(5-2)13-18(21-9-7-19(27(28,29)30)11-23(21)37-26)10-24(35)31-20-8-6-17-14-33(16(3)15-34)25(36)32-22(17)12-20/h6-12,16,34H,4-5,13-15H2,1-3H3,(H,31,35)(H,32,36)/b18-10+/t16-/m0/s1.

What are the key properties of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide?

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide has a molecular weight of 517.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide is sourced from PubChem (CID 59150330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).