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

C15H18BrNO3 — CID 61344966

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-19-13-6-5-10(9-11(13)16)15(18)17-7-8-20-14-4-2-3-12(14)17/h5-6,9,12,14H,2-4,7-8H2,1H3
InChIKeyUVIRUENYQDWVDB-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.85
Rot. Bonds2

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

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone (PubChem CID 61344966) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
PubChem CID61344966
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C15H18BrNO3/c1-19-13-6-5-10(9-11(13)16)15(18)17-7-8-20-14-4-2-3-12(14)17/h5-6,9,12,14H,2-4,7-8H2,1H3
InChIKeyUVIRUENYQDWVDB-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 110633915
2-[4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methoxyphenoxy]acetamide
CID 94809319
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
CID 55806516
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
CID 81421142
1-(3-bromo-4-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60710234
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 81484800
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
CID 62682006

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone (CID 61344966) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCOC3CCCC32)cc1Br.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone?
The InChIKey is UVIRUENYQDWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-19-13-6-5-10(9-11(13)16)15(18)17-7-8-20-14-4-2-3-12(14)17/h5-6,9,12,14H,2-4,7-8H2,1H3.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone has a molecular weight of 340.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-(3-bromo-4-methoxyphenyl)methanone is sourced from PubChem (CID 61344966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).