2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol

C13H17BrN2O3 — CID 129248710

IUPAC2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol
SMILESOCCOC1CC2COCCN2c2cc(Br)cnc21
InChIInChI=1S/C13H17BrN2O3/c14-9-5-11-13(15-7-9)12(19-4-2-17)6-10-8-18-3-1-16(10)11/h5,7,10,12,17H,1-4,6,8H2
InChIKeySLGBNTAGIZQXQL-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.50
Rot. Bonds3

About 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol

2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol (PubChem CID 129248710) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol.

Molecular Properties

Compound Name2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol
PubChem CID129248710
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol
SMILESOCCOC1CC2COCCN2c2cc(Br)cnc21
InChIInChI=1S/C13H17BrN2O3/c14-9-5-11-13(15-7-9)12(19-4-2-17)6-10-8-18-3-1-16(10)11/h5,7,10,12,17H,1-4,6,8H2
InChIKeySLGBNTAGIZQXQL-UHFFFAOYSA-N
XLogP1.50
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 129272310
(3R)-4-(5-bromo-2-ethoxy-3-pyridinyl)-3-methylmorpholine
CID 90456850
(8S,10S)-4-chloro-12-oxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-8-ol
CID 129248823
2-[3-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)cyclobutyl]oxyethanol
CID 178046918
N-[[4-(5-bromo-3-chloro-2-pyridinyl)morpholin-3-yl]methyl]propan-1-amine
CID 103584045
9-bromo-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-6-one
CID 129248834
1-[4-(5-bromopyrimidin-2-yl)morpholin-3-yl]propan-2-ol
CID 133476027
4-(5-bromo-3-nitro-2-pyridinyl)-3-ethylmorpholine
CID 61375480
4-[5-bromo-2-[2-(oxan-2-yloxy)ethoxy]-3-pyridinyl]morpholine
CID 118938869
[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methanol
CID 63558075
4-(5-bromo-2-cyclohexyloxy-3-pyridinyl)morpholine
CID 167395778
4-(5-bromo-2-pyridinyl)morpholine-3-carbaldehyde
CID 174720095

Frequently Asked Questions

What is the IUPAC name of 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol?
The IUPAC name of 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol (CID 129248710) is 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol.
What is the SMILES notation for 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol?
The canonical SMILES for 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol is OCCOC1CC2COCCN2c2cc(Br)cnc21.
What is the InChIKey of 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol?
The InChIKey is SLGBNTAGIZQXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-9-5-11-13(15-7-9)12(19-4-2-17)6-10-8-18-3-1-16(10)11/h5,7,10,12,17H,1-4,6,8H2.
What are the key properties of 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol?
2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol has a molecular weight of 329.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-bromo-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-6-yl)oxy]ethanol is sourced from PubChem (CID 129248710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).