(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate

C32H20Cl2F3N3O9 — CID 163835566

IUPAC(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate
SMILESCC(=O)N1CCCc2cc3c(cc21)Oc1cc(NC(=O)C(F)(F)F)ccc1C31OC(=O)c2c(Cl)c(C(=O)ON3C(=O)CCC3=O)cc(Cl)c21
InChIInChI=1S/C32H20Cl2F3N3O9/c1-13(41)39-8-2-3-14-9-18-22(12-20(14)39)47-21-10-15(38-30(46)32(35,36)37)4-5-17(21)31(18)26-19(33)11-16(27(34)25(26)29(45)48-31)28(44)49-40-23(42)6-7-24(40)43/h4-5,9-12H,2-3,6-8H2,1H3,(H,38,46)
InChIKeyWDKGWVAYZCGBCZ-UHFFFAOYSA-N
MW718.42 g/mol
LogP5.58
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate (PubChem CID 163835566) has the molecular formula C32H20Cl2F3N3O9 and a molecular weight of 718.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate
PubChem CID163835566
Molecular FormulaC32H20Cl2F3N3O9
Molecular Weight718.42 g/mol
Exact Mass717.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate
SMILESCC(=O)N1CCCc2cc3c(cc21)Oc1cc(NC(=O)C(F)(F)F)ccc1C31OC(=O)c2c(Cl)c(C(=O)ON3C(=O)CCC3=O)cc(Cl)c21
InChIInChI=1S/C32H20Cl2F3N3O9/c1-13(41)39-8-2-3-14-9-18-22(12-20(14)39)47-21-10-15(38-30(46)32(35,36)37)4-5-17(21)31(18)26-19(33)11-16(27(34)25(26)29(45)48-31)28(44)49-40-23(42)6-7-24(40)43/h4-5,9-12H,2-3,6-8H2,1H3,(H,38,46)
InChIKeyWDKGWVAYZCGBCZ-UHFFFAOYSA-N
XLogP5.58
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[5-oxo-3,4-bis[(Z)-prop-1-enyl]-6'-[(2,2,2-trifluoroacetyl)amino]spiro[furan-2,9'-xanthene]-3'-yl]acetamide
CID 142990517
acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
CID 158392829
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-chlorobenzamide
CID 7527150
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3-fluorobenzamide
CID 7527164
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-(3-fluorophenyl)oxamide
CID 7586378
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-(3-fluorophenyl)acetamide
CID 50832530
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-amino-2-methylpropanamide;hydrochloride
CID 119312863
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-bromobenzamide
CID 110639876
(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 58899073
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate (CID 163835566) is (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate is CC(=O)N1CCCc2cc3c(cc21)Oc1cc(NC(=O)C(F)(F)F)ccc1C31OC(=O)c2c(Cl)c(C(=O)ON3C(=O)CCC3=O)cc(Cl)c21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate?
The InChIKey is WDKGWVAYZCGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl2F3N3O9/c1-13(41)39-8-2-3-14-9-18-22(12-20(14)39)47-21-10-15(38-30(46)32(35,36)37)4-5-17(21)31(18)26-19(33)11-16(27(34)25(26)29(45)48-31)28(44)49-40-23(42)6-7-24(40)43/h4-5,9-12H,2-3,6-8H2,1H3,(H,38,46).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate has a molecular weight of 718.42 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1'-acetyl-4,7-dichloro-3-oxo-9'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,6'-3,4-dihydro-2H-chromeno[3,2-g]quinoline]-5-carboxylate is sourced from PubChem (CID 163835566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).