7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one

C23H26BrFN4O — CID 130210963

IUPAC7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one
SMILESCc1ccc(CNC2CCN(CCn3c(=O)cnc4ccc(Br)cc43)CC2)cc1F
InChIInChI=1S/C23H26BrFN4O/c1-16-2-3-17(12-20(16)25)14-26-19-6-8-28(9-7-19)10-11-29-22-13-18(24)4-5-21(22)27-15-23(29)30/h2-5,12-13,15,19,26H,6-11,14H2,1H3
InChIKeySXOKBIUDZPERGR-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.86
Rot. Bonds6

About 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one

7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one (PubChem CID 130210963) has the molecular formula C23H26BrFN4O and a molecular weight of 473.39 g/mol. Its IUPAC name is 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one
PubChem CID130210963
Molecular FormulaC23H26BrFN4O
Molecular Weight473.39 g/mol
Exact Mass472.13
IUPAC Name7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one
SMILESCc1ccc(CNC2CCN(CCn3c(=O)cnc4ccc(Br)cc43)CC2)cc1F
InChIInChI=1S/C23H26BrFN4O/c1-16-2-3-17(12-20(16)25)14-26-19-6-8-28(9-7-19)10-11-29-22-13-18(24)4-5-21(22)27-15-23(29)30/h2-5,12-13,15,19,26H,6-11,14H2,1H3
InChIKeySXOKBIUDZPERGR-UHFFFAOYSA-N
XLogP3.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?
The IUPAC name of 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one (CID 130210963) is 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one.
What is the SMILES notation for 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?
The canonical SMILES for 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one is Cc1ccc(CNC2CCN(CCn3c(=O)cnc4ccc(Br)cc43)CC2)cc1F.
What is the InChIKey of 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?
The InChIKey is SXOKBIUDZPERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O/c1-16-2-3-17(12-20(16)25)14-26-19-6-8-28(9-7-19)10-11-29-22-13-18(24)4-5-21(22)27-15-23(29)30/h2-5,12-13,15,19,26H,6-11,14H2,1H3.
What are the key properties of 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one?
7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one has a molecular weight of 473.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one is sourced from PubChem (CID 130210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).