6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid

C25H21BrClF4N3O5 — CID 118898919

IUPAC6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid
SMILESNCc1c(Br)c(=O)c(OCc2ccccc2)c2n1CCN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20BrClFN3O3.C2HF3O2/c24-19-18(11-27)29-9-8-28(12-15-6-7-17(26)16(25)10-15)23(31)20(29)22(21(19)30)32-13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10H,8-9,11-13,27H2;(H,6,7)
InChIKeyCJPXUGMYEWPJRV-UHFFFAOYSA-N
MW634.81 g/mol
LogP4.73
Rot. Bonds6

About 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid

6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid (PubChem CID 118898919) has the molecular formula C25H21BrClF4N3O5 and a molecular weight of 634.81 g/mol. Its IUPAC name is 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid
PubChem CID118898919
Molecular FormulaC25H21BrClF4N3O5
Molecular Weight634.81 g/mol
Exact Mass633.03
IUPAC Name6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid
SMILESNCc1c(Br)c(=O)c(OCc2ccccc2)c2n1CCN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20BrClFN3O3.C2HF3O2/c24-19-18(11-27)29-9-8-28(12-15-6-7-17(26)16(25)10-15)23(31)20(29)22(21(19)30)32-13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10H,8-9,11-13,27H2;(H,6,7)
InChIKeyCJPXUGMYEWPJRV-UHFFFAOYSA-N
XLogP4.73
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione
CID 123556395
methyl 2-[(3-chlorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylate
CID 23077483
7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 71082224
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 58859171
3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 103038113
7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
CID 86617478
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53041860
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 88612427
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-pyrimidin-4-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54705294
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid (CID 118898919) is 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid is NCc1c(Br)c(=O)c(OCc2ccccc2)c2n1CCN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CJPXUGMYEWPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN3O3.C2HF3O2/c24-19-18(11-27)29-9-8-28(12-15-6-7-17(26)16(25)10-15)23(31)20(29)22(21(19)30)32-13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10H,8-9,11-13,27H2;(H,6,7).
What are the key properties of 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid?
6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid has a molecular weight of 634.81 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118898919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).