3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one

C16H18F2N4O — CID 126821665

IUPAC3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCCN(c3cccc(F)c3F)CC2)c1=O
InChIInChI=1S/C16H18F2N4O/c1-20-9-6-19-15(16(20)23)22-8-3-7-21(10-11-22)13-5-2-4-12(17)14(13)18/h2,4-6,9H,3,7-8,10-11H2,1H3
InChIKeyFLKAFKWWMAIOGI-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.78
Rot. Bonds2

About 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one

3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one (PubChem CID 126821665) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one
PubChem CID126821665
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCCN(c3cccc(F)c3F)CC2)c1=O
InChIInChI=1S/C16H18F2N4O/c1-20-9-6-19-15(16(20)23)22-8-3-7-21(10-11-22)13-5-2-4-12(17)14(13)18/h2,4-6,9H,3,7-8,10-11H2,1H3
InChIKeyFLKAFKWWMAIOGI-UHFFFAOYSA-N
XLogP1.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one (CID 126821665) is 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCCN(c3cccc(F)c3F)CC2)c1=O.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one?
The InChIKey is FLKAFKWWMAIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-20-9-6-19-15(16(20)23)22-8-3-7-21(10-11-22)13-5-2-4-12(17)14(13)18/h2,4-6,9H,3,7-8,10-11H2,1H3.
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one?
3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one has a molecular weight of 320.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 126821665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).