2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O7 — CID 155862126

IUPAC2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN3CC(C(=O)O)CN(C)CC3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.2C2HF3O2/c1-19-10-15(18(22)23)11-21-8-7-20(13-16(21)12-19)9-14-3-5-17(24-2)6-4-14;2*3-2(4,5)1(6)7/h3-6,15-16H,7-13H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYYOLSOZPIGWDDQ-UHFFFAOYSA-N
MW561.48 g/mol
LogP2.09
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862126) has the molecular formula C22H29F6N3O7 and a molecular weight of 561.48 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862126
Molecular FormulaC22H29F6N3O7
Molecular Weight561.48 g/mol
Exact Mass561.19
IUPAC Name2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN3CC(C(=O)O)CN(C)CC3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.2C2HF3O2/c1-19-10-15(18(22)23)11-21-8-7-20(13-16(21)12-19)9-14-3-5-17(24-2)6-4-14;2*3-2(4,5)1(6)7/h3-6,15-16H,7-13H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYYOLSOZPIGWDDQ-UHFFFAOYSA-N
XLogP2.09
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 131658712
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177
[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 53392165
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155862126) is 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCN3CC(C(=O)O)CN(C)CC3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YYOLSOZPIGWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.2C2HF3O2/c1-19-10-15(18(22)23)11-21-8-7-20(13-16(21)12-19)9-14-3-5-17(24-2)6-4-14;2*3-2(4,5)1(6)7/h3-6,15-16H,7-13H2,1-2H3,(H,22,23);2*(H,6,7).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).