4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid

C21H20F3N7O5 — CID 123549672

IUPAC4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C21H20F3N7O5/c22-21(23,24)10-31-18(25-11-26-31)14-8-28-5-6-36-16-7-12(1-2-13(16)17(28)27-14)30-4-3-29(20(34)35)9-15(30)19(32)33/h1-2,7-8,11,15H,3-6,9-10H2,(H,32,33)(H,34,35)
InChIKeyGMTSXRHOVDZASV-UHFFFAOYSA-N
MW507.43 g/mol
LogP2.02
Rot. Bonds4

About 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid

4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid (PubChem CID 123549672) has the molecular formula C21H20F3N7O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
PubChem CID123549672
Molecular FormulaC21H20F3N7O5
Molecular Weight507.43 g/mol
Exact Mass507.15
IUPAC Name4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C21H20F3N7O5/c22-21(23,24)10-31-18(25-11-26-31)14-8-28-5-6-36-16-7-12(1-2-13(16)17(28)27-14)30-4-3-29(20(34)35)9-15(30)19(32)33/h1-2,7-8,11,15H,3-6,9-10H2,(H,32,33)(H,34,35)
InChIKeyGMTSXRHOVDZASV-UHFFFAOYSA-N
XLogP2.02
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid with MolForge

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Related Compounds

benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
CID 58204696
(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204856
(2R)-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204941
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
morpholin-4-yl-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
CID 58205035
[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
CID 58204665
1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide
CID 123369327
N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
CID 58204558
N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide
CID 123958211
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid (CID 123549672) is 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2.
What is the InChIKey of 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid?
The InChIKey is GMTSXRHOVDZASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O5/c22-21(23,24)10-31-18(25-11-26-31)14-8-28-5-6-36-16-7-12(1-2-13(16)17(28)27-14)30-4-3-29(20(34)35)9-15(30)19(32)33/h1-2,7-8,11,15H,3-6,9-10H2,(H,32,33)(H,34,35).
What are the key properties of 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid?
4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid has a molecular weight of 507.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 123549672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).