6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

C13H15BrN2O3 — CID 116990798

IUPAC6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2nc(Br)ccc2OC1C1CCC(O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-8,11,17H,1-4H2,(H,15,16,18)
InChIKeyQIWBHIYNBBPDMC-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.09
Rot. Bonds1

About 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990798) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990798
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2nc(Br)ccc2OC1C1CCC(O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-8,11,17H,1-4H2,(H,15,16,18)
InChIKeyQIWBHIYNBBPDMC-UHFFFAOYSA-N
XLogP2.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(4-oxocyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990799
6-bromo-2-(4-methylpiperazin-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990795
6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990825
2-(3-amino-2,2-dimethylpropyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990730
2-(1-aminobutan-2-yl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990824
2-(3-amino-3-methylbutyl)-6-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990731
2-piperidin-4-yl-7-propan-2-yl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118260967
6-bromospiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one
CID 167003441
2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
CID 116991022
2-[4-(methylamino)cyclohexyl]-4H-1,4-benzoxazin-3-one
CID 116990876
2-morpholin-2-yl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990411
3-cyclopropyl-2-oxo-1,5-dihydropyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82377367

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990798) is 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1Nc2nc(Br)ccc2OC1C1CCC(O)CC1.
What is the InChIKey of 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QIWBHIYNBBPDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-6-5-9-12(15-10)16-13(18)11(19-9)7-1-3-8(17)4-2-7/h5-8,11,17H,1-4H2,(H,15,16,18).
What are the key properties of 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 327.18 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-hydroxycyclohexyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).