1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

C25H27FN4O3 — CID 158745608

IUPAC1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIInChI=1S/C25H27FN4O3/c1-3-4-11-28-12-13-29(15-17(28)2)24(32)20-14-18(9-10-21(20)26)16-30-22-8-6-5-7-19(22)23(31)27-25(30)33/h3-10,14,17H,11-13,15-16H2,1-2H3,(H,27,31,33)/t17-/m1/s1
InChIKeyIMVSOTHSTUMFCM-QGZVFWFLSA-N
MW450.51 g/mol
LogP2.60
Rot. Bonds5

About 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione

1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (PubChem CID 158745608) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
PubChem CID158745608
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESCC=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIInChI=1S/C25H27FN4O3/c1-3-4-11-28-12-13-29(15-17(28)2)24(32)20-14-18(9-10-21(20)26)16-30-22-8-6-5-7-19(22)23(31)27-25(30)33/h3-10,14,17H,11-13,15-16H2,1-2H3,(H,27,31,33)/t17-/m1/s1
InChIKeyIMVSOTHSTUMFCM-QGZVFWFLSA-N
XLogP2.60
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293181
1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66546484
N-benzyl-5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzamide
CID 169027603
1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 66546105
1-[[2,4-difluoro-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 135260228
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
1-[[2-chloro-5-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 135260244
[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone
CID 141432740
1-[[4-fluoro-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 71556016
1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
CID 71556390
ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
CID 145007728

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (CID 158745608) is 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is CC=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C.
What is the InChIKey of 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The InChIKey is IMVSOTHSTUMFCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-3-4-11-28-12-13-29(15-17(28)2)24(32)20-14-18(9-10-21(20)26)16-30-22-8-6-5-7-19(22)23(31)27-25(30)33/h3-10,14,17H,11-13,15-16H2,1-2H3,(H,27,31,33)/t17-/m1/s1.
What are the key properties of 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione?
1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione has a molecular weight of 450.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 158745608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).