9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one

C12H13BrN2O2 — CID 80520614

IUPAC9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2COCCN2c2ccc(Br)cc2N1
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-17-4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyCJFAQUASZKJVDQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.00
Rot. Bonds

About 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one

9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one (PubChem CID 80520614) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one
PubChem CID80520614
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2COCCN2c2ccc(Br)cc2N1
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-17-4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyCJFAQUASZKJVDQ-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one?
The IUPAC name of 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one (CID 80520614) is 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one is O=C1CC2COCCN2c2ccc(Br)cc2N1.
What is the InChIKey of 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one?
The InChIKey is CJFAQUASZKJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-17-4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16).
What are the key properties of 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one?
9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one has a molecular weight of 297.15 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 80520614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).