1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione

C23H24ClFN4O3 — CID 55435124

IUPAC1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-2-28-22(31)16-6-3-4-9-20(16)29(23(28)32)15-21(30)27-12-10-26(11-13-27)14-17-18(24)7-5-8-19(17)25/h3-9H,2,10-15H2,1H3
InChIKeySNNIPNXTKCKNHV-UHFFFAOYSA-N
MW458.92 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione

1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione (PubChem CID 55435124) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
PubChem CID55435124
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-2-28-22(31)16-6-3-4-9-20(16)29(23(28)32)15-21(30)27-12-10-26(11-13-27)14-17-18(24)7-5-8-19(17)25/h3-9H,2,10-15H2,1H3
InChIKeySNNIPNXTKCKNHV-UHFFFAOYSA-N
XLogP2.32
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione with MolForge

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Related Compounds

1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 26736777
3-ethyl-1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 42572847
3-(2-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 42811335
3-ethyl-1-[2-oxo-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 24608889
4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 55381465
(3R)-1-[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94512675
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 9490062
3-[(4-fluorophenyl)methyl]-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
CID 46861002
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 56501997
6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38963235
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The IUPAC name of 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione (CID 55435124) is 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione.
What is the SMILES notation for 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The canonical SMILES for 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione is CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1=O.
What is the InChIKey of 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The InChIKey is SNNIPNXTKCKNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-2-28-22(31)16-6-3-4-9-20(16)29(23(28)32)15-21(30)27-12-10-26(11-13-27)14-17-18(24)7-5-8-19(17)25/h3-9H,2,10-15H2,1H3.
What are the key properties of 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione has a molecular weight of 458.92 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione is sourced from PubChem (CID 55435124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).