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

C24H21F3N2O4 — CID 59150014

IUPAC(2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide
SMILESCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC4(COC4)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H21F3N2O4/c1-29-19-10-17(5-2-14(19)3-7-22(29)31)28-21(30)8-15-11-23(12-32-13-23)33-20-9-16(24(25,26)27)4-6-18(15)20/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,30)/b15-8+
InChIKeyRBFJSDITYKSYTK-OVCLIPMQSA-N
MW458.44 g/mol
LogP4.19
Rot. Bonds2

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

(2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide (PubChem CID 59150014) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide
PubChem CID59150014
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name(2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide
SMILESCN1C(=O)CCc2ccc(NC(=O)/C=C3\CC4(COC4)Oc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H21F3N2O4/c1-29-19-10-17(5-2-14(19)3-7-22(29)31)28-21(30)8-15-11-23(12-32-13-23)33-20-9-16(24(25,26)27)4-6-18(15)20/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,30)/b15-8+
InChIKeyRBFJSDITYKSYTK-OVCLIPMQSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
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)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide?
The IUPAC name of (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide (CID 59150014) is (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide.
What is the SMILES notation for (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide?
The canonical SMILES for (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide is CN1C(=O)CCc2ccc(NC(=O)/C=C3\CC4(COC4)Oc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide?
The InChIKey is RBFJSDITYKSYTK-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-29-19-10-17(5-2-14(19)3-7-22(29)31)28-21(30)8-15-11-23(12-32-13-23)33-20-9-16(24(25,26)27)4-6-18(15)20/h2,4-6,8-10H,3,7,11-13H2,1H3,(H,28,30)/b15-8+.
What are the key properties of (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide?
(2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide has a molecular weight of 458.44 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,3'-oxetane]-4-ylidene]acetamide is sourced from PubChem (CID 59150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).