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

C16H20BrNO2 — CID 62629530

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one
SMILESO=C(CCN1CCOC2CCCC21)c1ccccc1Br
InChIInChI=1S/C16H20BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14,16H,3,6-11H2
InChIKeyQWDWTJPLGNFNMJ-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.28
Rot. Bonds4

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

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one (PubChem CID 62629530) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 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-one.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one
PubChem CID62629530
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one
SMILESO=C(CCN1CCOC2CCCC21)c1ccccc1Br
InChIInChI=1S/C16H20BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14,16H,3,6-11H2
InChIKeyQWDWTJPLGNFNMJ-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-ol
CID 62624211
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
CID 62558941
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126546
1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81212923
3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
CID 96549635
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
CID 82753538
1-(2-bromophenyl)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 62630719
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62227452

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-one?
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-one (CID 62629530) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one.
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-one?
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-one is O=C(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-one?
The InChIKey is QWDWTJPLGNFNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-13-5-2-1-4-12(13)15(19)8-9-18-10-11-20-16-7-3-6-14(16)18/h1-2,4-5,14,16H,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-one?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one has a molecular weight of 338.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 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-one is sourced from PubChem (CID 62629530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).