3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone

C16H17BrN2O2 — CID 56819225

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2[nH]1)N1CCOC2CCCC21
InChIInChI=1S/C16H17BrN2O2/c17-11-4-5-12-10(8-11)9-13(18-12)16(20)19-6-7-21-15-3-1-2-14(15)19/h4-5,8-9,14-15,18H,1-3,6-7H2
InChIKeyLDMHZSMZBVOHDA-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.32
Rot. Bonds1

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone (PubChem CID 56819225) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
PubChem CID56819225
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2[nH]1)N1CCOC2CCCC21
InChIInChI=1S/C16H17BrN2O2/c17-11-4-5-12-10(8-11)9-13(18-12)16(20)19-6-7-21-15-3-1-2-14(15)19/h4-5,8-9,14-15,18H,1-3,6-7H2
InChIKeyLDMHZSMZBVOHDA-UHFFFAOYSA-N
XLogP3.32
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone (CID 56819225) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone is O=C(c1cc2cc(Br)ccc2[nH]1)N1CCOC2CCCC21.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone?
The InChIKey is LDMHZSMZBVOHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-11-4-5-12-10(8-11)9-13(18-12)16(20)19-6-7-21-15-3-1-2-14(15)19/h4-5,8-9,14-15,18H,1-3,6-7H2.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone has a molecular weight of 349.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone is sourced from PubChem (CID 56819225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).