3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol

C16H22BrNO2 — CID 62624211

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol
SMILESOC(CCN1CCOC2CCCC21)c1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14-16,19H,3,6-11H2
InChIKeyVKJPVKFVXWVDTH-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.13
Rot. Bonds4

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol (PubChem CID 62624211) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol
PubChem CID62624211
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol
SMILESOC(CCN1CCOC2CCCC21)c1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14-16,19H,3,6-11H2
InChIKeyVKJPVKFVXWVDTH-UHFFFAOYSA-N
XLogP3.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol (CID 62624211) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol is OC(CCN1CCOC2CCCC21)c1ccccc1Br.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol?
The InChIKey is VKJPVKFVXWVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14-16,19H,3,6-11H2.
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol has a molecular weight of 340.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol is sourced from PubChem (CID 62624211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).