3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C21H24BrN3O — CID 78222732

IUPAC3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1NC2CCCCC2NC1c1cc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C21H24BrN3O/c22-15-10-11-17(23-13-14-6-2-1-3-7-14)16(12-15)20-21(26)25-19-9-5-4-8-18(19)24-20/h1-3,6-7,10-12,18-20,23-24H,4-5,8-9,13H2,(H,25,26)
InChIKeyKSPVGKWASAUORH-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.13
Rot. Bonds4

About 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 78222732) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID78222732
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1NC2CCCCC2NC1c1cc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C21H24BrN3O/c22-15-10-11-17(23-13-14-6-2-1-3-7-14)16(12-15)20-21(26)25-19-9-5-4-8-18(19)24-20/h1-3,6-7,10-12,18-20,23-24H,4-5,8-9,13H2,(H,25,26)
InChIKeyKSPVGKWASAUORH-UHFFFAOYSA-N
XLogP4.13
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 78222732) is 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1NC2CCCCC2NC1c1cc(Br)ccc1NCc1ccccc1.
What is the InChIKey of 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is KSPVGKWASAUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c22-15-10-11-17(23-13-14-6-2-1-3-7-14)16(12-15)20-21(26)25-19-9-5-4-8-18(19)24-20/h1-3,6-7,10-12,18-20,23-24H,4-5,8-9,13H2,(H,25,26).
What are the key properties of 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 414.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-5-bromophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 78222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).