9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C18H13BrF3N3O4 — CID 169133840

IUPAC9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)o3)CC12
InChIInChI=1S/C18H13BrF3N3O4/c19-9-1-2-11-10(7-9)16(27)25-6-5-24(8-12(25)15(26)23-11)17(28)13-3-4-14(29-13)18(20,21)22/h1-4,7,12H,5-6,8H2,(H,23,26)
InChIKeyIXDZXKFDWXLLJQ-UHFFFAOYSA-N
MW472.22 g/mol
LogP2.98
Rot. Bonds1

About 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133840) has the molecular formula C18H13BrF3N3O4 and a molecular weight of 472.22 g/mol. Its IUPAC name is 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133840
Molecular FormulaC18H13BrF3N3O4
Molecular Weight472.22 g/mol
Exact Mass471.00
IUPAC Name9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)o3)CC12
InChIInChI=1S/C18H13BrF3N3O4/c19-9-1-2-11-10(7-9)16(27)25-6-5-24(8-12(25)15(26)23-11)17(28)13-3-4-14(29-13)18(20,21)22/h1-4,7,12H,5-6,8H2,(H,23,26)
InChIKeyIXDZXKFDWXLLJQ-UHFFFAOYSA-N
XLogP2.98
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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
(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
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
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
(4aS)-9-(furan-2-yl)-3-[4-(trifluoromethyl)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911610
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
2-[5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 3533369
(4aR)-3-[4-(dimethylamino)benzoyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051636
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
3-(pyrazine-2-carbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3676351

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 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) is 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-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-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-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)c3ccc(C(F)(F)F)o3)CC12.
What is the InChIKey of 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is IXDZXKFDWXLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O4/c19-9-1-2-11-10(7-9)16(27)25-6-5-24(8-12(25)15(26)23-11)17(28)13-3-4-14(29-13)18(20,21)22/h1-4,7,12H,5-6,8H2,(H,23,26).
What are the key properties of 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 472.22 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).