1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone

C22H28N2O2S — CID 92595905

IUPAC1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
SMILESCOc1ccc(CN2CCCC[C@H]3CN(C(=O)Cc4ccsc4)C[C@H]32)cc1
InChIInChI=1S/C22H28N2O2S/c1-26-20-7-5-17(6-8-20)13-23-10-3-2-4-19-14-24(15-21(19)23)22(25)12-18-9-11-27-16-18/h5-9,11,16,19,21H,2-4,10,12-15H2,1H3/t19-,21+/m0/s1
InChIKeyGSODRCAQMBSANM-PZJWPPBQSA-N
MW384.54 g/mol
LogP3.81
Rot. Bonds5

About 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone

1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone (PubChem CID 92595905) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
PubChem CID92595905
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
SMILESCOc1ccc(CN2CCCC[C@H]3CN(C(=O)Cc4ccsc4)C[C@H]32)cc1
InChIInChI=1S/C22H28N2O2S/c1-26-20-7-5-17(6-8-20)13-23-10-3-2-4-19-14-24(15-21(19)23)22(25)12-18-9-11-27-16-18/h5-9,11,16,19,21H,2-4,10,12-15H2,1H3/t19-,21+/m0/s1
InChIKeyGSODRCAQMBSANM-PZJWPPBQSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639
1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 92597882
methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
CID 95795704
[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 133110505
1-[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 156606635
(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124731
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone (CID 92595905) is 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone is COc1ccc(CN2CCCC[C@H]3CN(C(=O)Cc4ccsc4)C[C@H]32)cc1.
What is the InChIKey of 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is GSODRCAQMBSANM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-26-20-7-5-17(6-8-20)13-23-10-3-2-4-19-14-24(15-21(19)23)22(25)12-18-9-11-27-16-18/h5-9,11,16,19,21H,2-4,10,12-15H2,1H3/t19-,21+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone?
1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 384.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 92595905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).