(2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

C27H28F3N3O4 — CID 59150019

About (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

(2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (PubChem CID 59150019) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• PubChem CID: 59150019
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• SMILES: CN1C(=O)N(CCCO)Cc2ccc(NC(=O)/C=C3\CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)cc21
• InChI: InChI=1S/C27H28F3N3O4/c1-32-22-14-20(6-4-17(22)16-33(25(32)36)10-3-11-34)31-24(35)12-18-15-26(8-2-9-26)37-23-13-19(27(28,29)30)5-7-21(18)23/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,31,35)/b18-12+
• InChIKey: MALZJPFXLXRBOQ-LDADJPATSA-N
• XLogP: 5.19
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The IUPAC name of (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (CID 59150019) is (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

What is the SMILES notation for (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The canonical SMILES for (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is CN1C(=O)N(CCCO)Cc2ccc(NC(=O)/C=C3\CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)cc21.

What is the InChIKey of (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The InChIKey is MALZJPFXLXRBOQ-LDADJPATSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-32-22-14-20(6-4-17(22)16-33(25(32)36)10-3-11-34)31-24(35)12-18-15-26(8-2-9-26)37-23-13-19(27(28,29)30)5-7-21(18)23/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,31,35)/b18-12+.

What are the key properties of (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

(2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide has a molecular weight of 515.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-(3-hydroxypropyl)-1-methyl-2-oxo-4H-quinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is sourced from PubChem (CID 59150019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).