2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

C22H23Cl2FN2O4 — CID 54683328

IUPAC2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCC(C)(C)C(=O)c1cn2ccn(CCCc3c(F)cccc3Cl)c(=O)c2c(O)c1=O.Cl
InChIInChI=1S/C22H22ClFN2O4.ClH/c1-22(2,3)20(29)14-12-26-11-10-25(21(30)17(26)19(28)18(14)27)9-5-6-13-15(23)7-4-8-16(13)24;/h4,7-8,10-12,28H,5-6,9H2,1-3H3;1H
InChIKeyHZHRTYBKAWFCIW-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.24
Rot. Bonds5

About 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (PubChem CID 54683328) has the molecular formula C22H23Cl2FN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
PubChem CID54683328
Molecular FormulaC22H23Cl2FN2O4
Molecular Weight469.34 g/mol
Exact Mass468.10
IUPAC Name2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCC(C)(C)C(=O)c1cn2ccn(CCCc3c(F)cccc3Cl)c(=O)c2c(O)c1=O.Cl
InChIInChI=1S/C22H22ClFN2O4.ClH/c1-22(2,3)20(29)14-12-26-11-10-25(21(30)17(26)19(28)18(14)27)9-5-6-13-15(23)7-4-8-16(13)24;/h4,7-8,10-12,28H,5-6,9H2,1-3H3;1H
InChIKeyHZHRTYBKAWFCIW-UHFFFAOYSA-N
XLogP4.24
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064
4-(2-chloro-6-fluorophenyl)-2-methylbutan-2-amine
CID 82113720
4-[1-(2-chloro-6-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 83075778
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(4-methoxyphenyl)pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683302
1-[(2-chloro-6-fluorophenyl)methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 22520406
5-(2-chloro-6-fluorophenyl)-N-ethylpentan-2-amine
CID 64504471
1-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 43337746
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
2-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 113343226
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[[3-(2-chloro-6-fluorophenyl)propylamino]methyl]-2-ethylbutanoic acid
CID 122128487

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The IUPAC name of 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (CID 54683328) is 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.
What is the SMILES notation for 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The canonical SMILES for 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is CC(C)(C)C(=O)c1cn2ccn(CCCc3c(F)cccc3Cl)c(=O)c2c(O)c1=O.Cl.
What is the InChIKey of 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The InChIKey is HZHRTYBKAWFCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4.ClH/c1-22(2,3)20(29)14-12-26-11-10-25(21(30)17(26)19(28)18(14)27)9-5-6-13-15(23)7-4-8-16(13)24;/h4,7-8,10-12,28H,5-6,9H2,1-3H3;1H.
What are the key properties of 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride has a molecular weight of 469.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-fluorophenyl)propyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is sourced from PubChem (CID 54683328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).