7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C13H18BrN3O2 — CID 116990700

IUPAC7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCNCC(C(C)C)C1Oc2cc(Br)cnc2NC1=O
InChIInChI=1S/C13H18BrN3O2/c1-7(2)9(6-15-3)11-13(18)17-12-10(19-11)4-8(14)5-16-12/h4-5,7,9,11,15H,6H2,1-3H3,(H,16,17,18)
InChIKeyIFFLGTCUZKAVMD-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.04
Rot. Bonds4

About 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990700) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990700
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCNCC(C(C)C)C1Oc2cc(Br)cnc2NC1=O
InChIInChI=1S/C13H18BrN3O2/c1-7(2)9(6-15-3)11-13(18)17-12-10(19-11)4-8(14)5-16-12/h4-5,7,9,11,15H,6H2,1-3H3,(H,16,17,18)
InChIKeyIFFLGTCUZKAVMD-UHFFFAOYSA-N
XLogP2.04
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990700) is 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CNCC(C(C)C)C1Oc2cc(Br)cnc2NC1=O.
What is the InChIKey of 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is IFFLGTCUZKAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-7(2)9(6-15-3)11-13(18)17-12-10(19-11)4-8(14)5-16-12/h4-5,7,9,11,15H,6H2,1-3H3,(H,16,17,18).
What are the key properties of 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-methyl-1-(methylamino)butan-2-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).