6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C29H21F3N4O4 — CID 136618015

IUPAC6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3nc[nH]c(=O)c3c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C27H20N4O2.C2HF3O2/c32-26-22-14-18(9-11-24(22)28-16-29-26)21-6-3-5-19-15-31(27(33)25(19)21)13-12-20-10-8-17-4-1-2-7-23(17)30-20;3-2(4,5)1(6)7/h1-11,14,16H,12-13,15H2,(H,28,29,32);(H,6,7)
InChIKeyBRVIDCBGFMDIOY-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.97
Rot. Bonds4

About 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136618015) has the molecular formula C29H21F3N4O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136618015
Molecular FormulaC29H21F3N4O4
Molecular Weight546.51 g/mol
Exact Mass546.15
IUPAC Name6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3nc[nH]c(=O)c3c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C27H20N4O2.C2HF3O2/c32-26-22-14-18(9-11-24(22)28-16-29-26)21-6-3-5-19-15-31(27(33)25(19)21)13-12-20-10-8-17-4-1-2-7-23(17)30-20;3-2(4,5)1(6)7/h1-11,14,16H,12-13,15H2,(H,28,29,32);(H,6,7)
InChIKeyBRVIDCBGFMDIOY-UHFFFAOYSA-N
XLogP4.97
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 89314281
7-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71149359
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149628
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
4-(4-methoxyphenyl)-6-(2-quinolin-2-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2,2,2-trifluoroacetic acid
CID 71149402
7-(3-fluoro-5-methoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149822
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516

Frequently Asked Questions

What is the IUPAC name of 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136618015) is 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3nc[nH]c(=O)c3c2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is BRVIDCBGFMDIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2.C2HF3O2/c32-26-22-14-18(9-11-24(22)28-16-29-26)21-6-3-5-19-15-31(27(33)25(19)21)13-12-20-10-8-17-4-1-2-7-23(17)30-20;3-2(4,5)1(6)7/h1-11,14,16H,12-13,15H2,(H,28,29,32);(H,6,7).
What are the key properties of 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 546.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136618015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).