9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C21H17BrF3N3O6S — CID 169133763

IUPAC9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC12
InChIInChI=1S/C21H17BrF3N3O6S/c22-12-1-6-16-15(9-12)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-34-13-2-4-14(5-3-13)35(32,33)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30)
InChIKeyIQVDCEXENZSQJP-UHFFFAOYSA-N
MW576.35 g/mol
LogP2.43
Rot. Bonds4

About 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133763) has the molecular formula C21H17BrF3N3O6S and a molecular weight of 576.35 g/mol. Its IUPAC name is 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133763
Molecular FormulaC21H17BrF3N3O6S
Molecular Weight576.35 g/mol
Exact Mass575.00
IUPAC Name9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC12
InChIInChI=1S/C21H17BrF3N3O6S/c22-12-1-6-16-15(9-12)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-34-13-2-4-14(5-3-13)35(32,33)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30)
InChIKeyIQVDCEXENZSQJP-UHFFFAOYSA-N
XLogP2.43
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133644
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133840
3-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(difluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 170105816
(4aS)-9-bromo-3-[(2S)-2-(methylamino)propanoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7135511
3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133605
3-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 170105526
(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142518
4-[2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]-3,5-dimethylbenzonitrile
CID 169133562
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133763) is 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)COc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC12.
What is the InChIKey of 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is IQVDCEXENZSQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N3O6S/c22-12-1-6-16-15(9-12)20(31)28-8-7-27(10-17(28)19(30)26-16)18(29)11-34-13-2-4-14(5-3-13)35(32,33)21(23,24)25/h1-6,9,17H,7-8,10-11H2,(H,26,30).
What are the key properties of 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 576.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).