[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol

C19H15BrN4O2 — CID 126700687

IUPAC[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol
SMILESOCc1cnc2cc(-c3nc4cc(Br)cc5c4n3CCCO5)ccc2n1
InChIInChI=1S/C19H15BrN4O2/c20-12-7-16-18-17(8-12)26-5-1-4-24(18)19(23-16)11-2-3-14-15(6-11)21-9-13(10-25)22-14/h2-3,6-9,25H,1,4-5,10H2
InChIKeyAFLVQOWXUMLWGA-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.68
Rot. Bonds2

About [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol

[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol (PubChem CID 126700687) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol.

Molecular Properties

Compound Name[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol
PubChem CID126700687
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol
SMILESOCc1cnc2cc(-c3nc4cc(Br)cc5c4n3CCCO5)ccc2n1
InChIInChI=1S/C19H15BrN4O2/c20-12-7-16-18-17(8-12)26-5-1-4-24(18)19(23-16)11-2-3-14-15(6-11)21-9-13(10-25)22-14/h2-3,6-9,25H,1,4-5,10H2
InChIKeyAFLVQOWXUMLWGA-UHFFFAOYSA-N
XLogP3.68
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol?
The IUPAC name of [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol (CID 126700687) is [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol.
What is the SMILES notation for [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol?
The canonical SMILES for [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol is OCc1cnc2cc(-c3nc4cc(Br)cc5c4n3CCCO5)ccc2n1.
What is the InChIKey of [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol?
The InChIKey is AFLVQOWXUMLWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c20-12-7-16-18-17(8-12)26-5-1-4-24(18)19(23-16)11-2-3-14-15(6-11)21-9-13(10-25)22-14/h2-3,6-9,25H,1,4-5,10H2.
What are the key properties of [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol?
[6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol has a molecular weight of 411.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)quinoxalin-2-yl]methanol is sourced from PubChem (CID 126700687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).