8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

C20H22F2N6O — CID 170001366

IUPAC8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCN(F)Cc1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3F)CC2)cn1
InChIInChI=1S/C20H22F2N6O/c1-26(22)13-15-3-4-16(10-23-15)28-8-6-27(7-9-28)12-14-2-5-17-20(19(14)21)25-18(29)11-24-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)
InChIKeyKBTXJFHEPROYPA-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.10
Rot. Bonds5

About 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (PubChem CID 170001366) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
PubChem CID170001366
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCN(F)Cc1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3F)CC2)cn1
InChIInChI=1S/C20H22F2N6O/c1-26(22)13-15-3-4-16(10-23-15)28-8-6-27(7-9-28)12-14-2-5-17-20(19(14)21)25-18(29)11-24-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)
InChIKeyKBTXJFHEPROYPA-UHFFFAOYSA-N
XLogP2.10
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (CID 170001366) is 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is CN(F)Cc1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3F)CC2)cn1.
What is the InChIKey of 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The InChIKey is KBTXJFHEPROYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-26(22)13-15-3-4-16(10-23-15)28-8-6-27(7-9-28)12-14-2-5-17-20(19(14)21)25-18(29)11-24-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29).
What are the key properties of 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one has a molecular weight of 400.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-[[4-[6-[[fluoro(methyl)amino]methyl]-3-pyridinyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 170001366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).