(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide

C24H22F3N3O3 — CID 59150172

IUPAC(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
SMILESCN1CC2(C/C(=C\C(=O)Nc3ccc4c(c3)NC(=O)CC4)c3ccc(C(F)(F)F)cc3O2)C1
InChIInChI=1S/C24H22F3N3O3/c1-30-12-23(13-30)11-15(18-6-4-16(24(25,26)27)9-20(18)33-23)8-22(32)28-17-5-2-14-3-7-21(31)29-19(14)10-17/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,32)(H,29,31)/b15-8+
InChIKeyWEHUSDFJEMTWQU-OVCLIPMQSA-N
MW457.45 g/mol
LogP4.08
Rot. Bonds2

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

(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (PubChem CID 59150172) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.

Molecular Properties

Compound Name(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
PubChem CID59150172
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
SMILESCN1CC2(C/C(=C\C(=O)Nc3ccc4c(c3)NC(=O)CC4)c3ccc(C(F)(F)F)cc3O2)C1
InChIInChI=1S/C24H22F3N3O3/c1-30-12-23(13-30)11-15(18-6-4-16(24(25,26)27)9-20(18)33-23)8-22(32)28-17-5-2-14-3-7-21(31)29-19(14)10-17/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,32)(H,29,31)/b15-8+
InChIKeyWEHUSDFJEMTWQU-OVCLIPMQSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?
The IUPAC name of (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (CID 59150172) is (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.
What is the SMILES notation for (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?
The canonical SMILES for (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is CN1CC2(C/C(=C\C(=O)Nc3ccc4c(c3)NC(=O)CC4)c3ccc(C(F)(F)F)cc3O2)C1.
What is the InChIKey of (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?
The InChIKey is WEHUSDFJEMTWQU-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-30-12-23(13-30)11-15(18-6-4-16(24(25,26)27)9-20(18)33-23)8-22(32)28-17-5-2-14-3-7-21(31)29-19(14)10-17/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,32)(H,29,31)/b15-8+.
What are the key properties of (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?
(2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide has a molecular weight of 457.45 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,3'-azetidine]-4-ylidene]-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is sourced from PubChem (CID 59150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).