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

C19H27FN2OS — CID 155877937

IUPAC[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
SMILESO=C(c1sccc1F)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1
InChIInChI=1S/C19H27FN2OS/c20-17-7-10-24-18(17)19(23)22-12-15-5-8-21(9-6-16(15)13-22)11-14-3-1-2-4-14/h7,10,14-16H,1-6,8-9,11-13H2/t15-,16+
InChIKeyAAGRXNZRHYSQGO-IYBDPMFKSA-N
MW350.50 g/mol
LogP3.86
Rot. Bonds3

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

[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone (PubChem CID 155877937) has the molecular formula C19H27FN2OS and a molecular weight of 350.50 g/mol. Its IUPAC name is [(3aS,8aR)-6-(cyclopentylmethyl)-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-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
PubChem CID155877937
Molecular FormulaC19H27FN2OS
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC Name[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
SMILESO=C(c1sccc1F)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1
InChIInChI=1S/C19H27FN2OS/c20-17-7-10-24-18(17)19(23)22-12-15-5-8-21(9-6-16(15)13-22)11-14-3-1-2-4-14/h7,10,14-16H,1-6,8-9,11-13H2/t15-,16+
InChIKeyAAGRXNZRHYSQGO-IYBDPMFKSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,8aR)-6-(cyclopentylmethyl)-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-(3-methoxypropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155877602
[8-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155879187
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
CID 155877701
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139
[(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
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835280
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95615876
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-(cyclopentylmethyl)-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-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone (CID 155877937) is [(3aS,8aR)-6-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone is O=C(c1sccc1F)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1.
What is the InChIKey of [(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
The InChIKey is AAGRXNZRHYSQGO-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H27FN2OS/c20-17-7-10-24-18(17)19(23)22-12-15-5-8-21(9-6-16(15)13-22)11-14-3-1-2-4-14/h7,10,14-16H,1-6,8-9,11-13H2/t15-,16+.
What are the key properties of [(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone?
[(3aS,8aR)-6-(cyclopentylmethyl)-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 350.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-(cyclopentylmethyl)-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 155877937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).