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

C12H14BrNO2S — CID 94487470

IUPAC[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C12H14BrNO2S/c13-8-4-7-17-11(8)12(15)14-5-6-16-10-3-1-2-9(10)14/h4,7,9-10H,1-3,5-6H2/t9-,10+/m0/s1
InChIKeyJCFKXVVFVNIORL-VHSXEESVSA-N
MW316.22 g/mol
LogP2.90
Rot. Bonds1

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

[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone (PubChem CID 94487470) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
PubChem CID94487470
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C12H14BrNO2S/c13-8-4-7-17-11(8)12(15)14-5-6-16-10-3-1-2-9(10)14/h4,7,9-10H,1-3,5-6H2/t9-,10+/m0/s1
InChIKeyJCFKXVVFVNIORL-VHSXEESVSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 94487472
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-bromothiophen-2-yl)methanone
CID 95588085
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-bromothiophen-3-yl)methanone
CID 93344066
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone
CID 56820517
(2R)-1-(3-bromothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79034454
(3-bromothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261291
(3-bromothiophen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 47039165
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-2-iodophenyl)methanone
CID 113227342
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone?
The IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone (CID 94487470) is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone is O=C(c1sccc1Br)N1CCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone?
The InChIKey is JCFKXVVFVNIORL-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-8-4-7-17-11(8)12(15)14-5-6-16-10-3-1-2-9(10)14/h4,7,9-10H,1-3,5-6H2/t9-,10+/m0/s1.
What are the key properties of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone?
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone has a molecular weight of 316.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 94487470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).