(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine

C15H21FN2 — CID 178143551

IUPAC(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESFc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H21FN2/c16-13-5-3-4-12(10-13)11-18-9-2-1-6-14-15(18)7-8-17-14/h3-5,10,14-15,17H,1-2,6-9,11H2/t14-,15-/m1/s1
InChIKeyJPIVBMKNNZLKOT-HUUCEWRRSA-N
MW248.34 g/mol
LogP2.54
Rot. Bonds2

About (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine

(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (PubChem CID 178143551) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
PubChem CID178143551
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESFc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H21FN2/c16-13-5-3-4-12(10-13)11-18-9-2-1-6-14-15(18)7-8-17-14/h3-5,10,14-15,17H,1-2,6-9,11H2/t14-,15-/m1/s1
InChIKeyJPIVBMKNNZLKOT-HUUCEWRRSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
1-[(3-cyclopropylphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 79972574
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
2-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340133
1-[(4-chloro-3-fluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256226
1-[(2,6-difluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256349
1-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62275065
1-[(4-iodophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 65477853
4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
CID 144745554
1-[(3-fluorophenyl)methyl]-2-(methoxymethyl)piperidine
CID 136545800

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The IUPAC name of (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (CID 178143551) is (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine.
What is the SMILES notation for (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The canonical SMILES for (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is Fc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1.
What is the InChIKey of (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The InChIKey is JPIVBMKNNZLKOT-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21FN2/c16-13-5-3-4-12(10-13)11-18-9-2-1-6-14-15(18)7-8-17-14/h3-5,10,14-15,17H,1-2,6-9,11H2/t14-,15-/m1/s1.
What are the key properties of (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine has a molecular weight of 248.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is sourced from PubChem (CID 178143551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).