[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone

C17H25FN2O2S — CID 155877602

IUPAC[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
SMILESCOCCCN1CC[C@@H]2CN(C(=O)c3sccc3F)C[C@@H]2CC1
InChIInChI=1S/C17H25FN2O2S/c1-22-9-2-6-19-7-3-13-11-20(12-14(13)4-8-19)17(21)16-15(18)5-10-23-16/h5,10,13-14H,2-4,6-9,11-12H2,1H3/t13-,14+
InChIKeyOMZCJOQRDOUZFU-OKILXGFUSA-N
MW340.46 g/mol
LogP2.71
Rot. Bonds5

About [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone

[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone (PubChem CID 155877602) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
PubChem CID155877602
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
SMILESCOCCCN1CC[C@@H]2CN(C(=O)c3sccc3F)C[C@@H]2CC1
InChIInChI=1S/C17H25FN2O2S/c1-22-9-2-6-19-7-3-13-11-20(12-14(13)4-8-19)17(21)16-15(18)5-10-23-16/h5,10,13-14H,2-4,6-9,11-12H2,1H3/t13-,14+
InChIKeyOMZCJOQRDOUZFU-OKILXGFUSA-N
XLogP2.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone with MolForge

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Related Compounds

[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155877937
[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 155877497
[8-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155879187
N-(4-acetamidophenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105247
[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
CID 124808474
[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155838584
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
N-[4-(diethylamino)phenyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105254
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one
CID 118486319
methyl (3R,4S)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492978
methyl (3R,4R)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492975
(3aS,7aR)-5-(2-methoxyethyl)-2-(thiophene-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 125205857

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
The IUPAC name of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone (CID 155877602) is [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
The canonical SMILES for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone is COCCCN1CC[C@@H]2CN(C(=O)c3sccc3F)C[C@@H]2CC1.
What is the InChIKey of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
The InChIKey is OMZCJOQRDOUZFU-OKILXGFUSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-22-9-2-6-19-7-3-13-11-20(12-14(13)4-8-19)17(21)16-15(18)5-10-23-16/h5,10,13-14H,2-4,6-9,11-12H2,1H3/t13-,14+.
What are the key properties of [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
[(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone has a molecular weight of 340.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone is sourced from PubChem (CID 155877602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).