1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone

C19H18BrN5O4 — CID 159529396

IUPAC1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(Br)cnc21.[C-]#[N+]c1cnc2c(c1)OCCN2C(C)=O
InChIInChI=1S/C10H9N3O2.C9H9BrN2O2/c1-7(14)13-3-4-15-9-5-8(11-2)6-12-10(9)13;1-6(13)12-2-3-14-8-4-7(10)5-11-9(8)12/h5-6H,3-4H2,1H3;4-5H,2-3H2,1H3
InChIKeyMCUJPTBYDMKCBF-UHFFFAOYSA-N
MW460.29 g/mol
LogP2.97
Rot. Bonds

About 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone

1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone (PubChem CID 159529396) has the molecular formula C19H18BrN5O4 and a molecular weight of 460.29 g/mol. Its IUPAC name is 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone
PubChem CID159529396
Molecular FormulaC19H18BrN5O4
Molecular Weight460.29 g/mol
Exact Mass459.05
IUPAC Name1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(Br)cnc21.[C-]#[N+]c1cnc2c(c1)OCCN2C(C)=O
InChIInChI=1S/C10H9N3O2.C9H9BrN2O2/c1-7(14)13-3-4-15-9-5-8(11-2)6-12-10(9)13;1-6(13)12-2-3-14-8-4-7(10)5-11-9(8)12/h5-6H,3-4H2,1H3;4-5H,2-3H2,1H3
InChIKeyMCUJPTBYDMKCBF-UHFFFAOYSA-N
XLogP2.97
TPSA89.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone?
The IUPAC name of 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone (CID 159529396) is 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone?
The canonical SMILES for 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone is CC(=O)N1CCOc2cc(Br)cnc21.[C-]#[N+]c1cnc2c(c1)OCCN2C(C)=O.
What is the InChIKey of 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone?
The InChIKey is MCUJPTBYDMKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C9H9BrN2O2/c1-7(14)13-3-4-15-9-5-8(11-2)6-12-10(9)13;1-6(13)12-2-3-14-8-4-7(10)5-11-9(8)12/h5-6H,3-4H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone?
1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone has a molecular weight of 460.29 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone is sourced from PubChem (CID 159529396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).