(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

C25H24FN5O3 — CID 42192717

IUPAC(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@](CC(=O)N2CCN(c3ncnc4ccccc34)CC2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H24FN5O3/c1-29-21(32)14-25(24(29)34,17-5-4-6-18(26)13-17)15-22(33)30-9-11-31(12-10-30)23-19-7-2-3-8-20(19)27-16-28-23/h2-8,13,16H,9-12,14-15H2,1H3/t25-/m1/s1
InChIKeyKKAXEHFEPCNSHK-RUZDIDTESA-N
MW461.50 g/mol
LogP2.13
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 42192717) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID42192717
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@](CC(=O)N2CCN(c3ncnc4ccccc34)CC2)(c2cccc(F)c2)C1=O
InChIInChI=1S/C25H24FN5O3/c1-29-21(32)14-25(24(29)34,17-5-4-6-18(26)13-17)15-22(33)30-9-11-31(12-10-30)23-19-7-2-3-8-20(19)27-16-28-23/h2-8,13,16H,9-12,14-15H2,1H3/t25-/m1/s1
InChIKeyKKAXEHFEPCNSHK-RUZDIDTESA-N
XLogP2.13
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 42449348
3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
CID 45223572
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
2-(3-fluoro-4-hydroxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 56902186
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42275647
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 125160319
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 26278168
ethyl 2-[[2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 45250180
3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
CID 131930952
3-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 45171591
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]pyrrolidine-2,5-dione
CID 124755097

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione (CID 42192717) is (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione is CN1C(=O)C[C@@](CC(=O)N2CCN(c3ncnc4ccccc34)CC2)(c2cccc(F)c2)C1=O.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is KKAXEHFEPCNSHK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-29-21(32)14-25(24(29)34,17-5-4-6-18(26)13-17)15-22(33)30-9-11-31(12-10-30)23-19-7-2-3-8-20(19)27-16-28-23/h2-8,13,16H,9-12,14-15H2,1H3/t25-/m1/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
(3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 461.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42192717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).