1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one

C25H22BrF3N4O2 — CID 58525033

IUPAC1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one
SMILESCC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H22BrF3N4O2/c1-14(34)15-6-8-32(9-7-15)22-5-3-17(11-19(22)25(27,28)29)33-13-23(35)31-21-12-30-20-4-2-16(26)10-18(20)24(21)33/h2-5,10-12,15H,6-9,13H2,1H3,(H,31,35)
InChIKeyYXEKTYBTZUIYAY-UHFFFAOYSA-N
MW547.38 g/mol
LogP5.91
Rot. Bonds3

About 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one

1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one (PubChem CID 58525033) has the molecular formula C25H22BrF3N4O2 and a molecular weight of 547.38 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one.

Molecular Properties

Compound Name1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one
PubChem CID58525033
Molecular FormulaC25H22BrF3N4O2
Molecular Weight547.38 g/mol
Exact Mass546.09
IUPAC Name1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one
SMILESCC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H22BrF3N4O2/c1-14(34)15-6-8-32(9-7-15)22-5-3-17(11-19(22)25(27,28)29)33-13-23(35)31-21-12-30-20-4-2-16(26)10-18(20)24(21)33/h2-5,10-12,15H,6-9,13H2,1H3,(H,31,35)
InChIKeyYXEKTYBTZUIYAY-UHFFFAOYSA-N
XLogP5.91
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one?
The IUPAC name of 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one (CID 58525033) is 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one.
What is the SMILES notation for 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one?
The canonical SMILES for 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one is CC(=O)C1CCN(c2ccc(N3CC(=O)Nc4cnc5ccc(Br)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one?
The InChIKey is YXEKTYBTZUIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4O2/c1-14(34)15-6-8-32(9-7-15)22-5-3-17(11-19(22)25(27,28)29)33-13-23(35)31-21-12-30-20-4-2-16(26)10-18(20)24(21)33/h2-5,10-12,15H,6-9,13H2,1H3,(H,31,35).
What are the key properties of 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one?
1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one has a molecular weight of 547.38 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one is sourced from PubChem (CID 58525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).