2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

C22H15Cl2F3N2O3 — CID 54683372

IUPAC2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCl.O=c1c(-c2ccccc2C(F)(F)F)cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c1O
InChIInChI=1S/C22H14ClF3N2O3.ClH/c23-14-5-3-4-13(10-14)11-28-9-8-27-12-16(19(29)20(30)18(27)21(28)31)15-6-1-2-7-17(15)22(24,25)26;/h1-10,12,30H,11H2;1H
InChIKeyIVSMVQHLHSRYMY-UHFFFAOYSA-N
MW483.27 g/mol
LogP4.98
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (PubChem CID 54683372) has the molecular formula C22H15Cl2F3N2O3 and a molecular weight of 483.27 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
PubChem CID54683372
Molecular FormulaC22H15Cl2F3N2O3
Molecular Weight483.27 g/mol
Exact Mass482.04
IUPAC Name2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCl.O=c1c(-c2ccccc2C(F)(F)F)cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c1O
InChIInChI=1S/C22H14ClF3N2O3.ClH/c23-14-5-3-4-13(10-14)11-28-9-8-27-12-16(19(29)20(30)18(27)21(28)31)15-6-1-2-7-17(15)22(24,25)26;/h1-10,12,30H,11H2;1H
InChIKeyIVSMVQHLHSRYMY-UHFFFAOYSA-N
XLogP4.98
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (CID 54683372) is 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is Cl.O=c1c(-c2ccccc2C(F)(F)F)cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c1O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The InChIKey is IVSMVQHLHSRYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3.ClH/c23-14-5-3-4-13(10-14)11-28-9-8-27-12-16(19(29)20(30)18(27)21(28)31)15-6-1-2-7-17(15)22(24,25)26;/h1-10,12,30H,11H2;1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride has a molecular weight of 483.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is sourced from PubChem (CID 54683372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).