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

C15H21ClN2 — CID 178143434

IUPAC(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESClc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H21ClN2/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
InChIKeyYDBOACMKKWCSMC-HUUCEWRRSA-N
MW264.80 g/mol
LogP3.06
Rot. Bonds2

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

(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (PubChem CID 178143434) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is (3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
PubChem CID178143434
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESClc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H21ClN2/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
InChIKeyYDBOACMKKWCSMC-HUUCEWRRSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143551
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
1-[(3-cyclopropylphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 79972574
1-[(4-chloro-3-fluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256226
1-[(4-iodophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 65477853
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339176
4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
CID 144745554
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
1-[(2-bromo-5-chlorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 66157263

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The IUPAC name of (3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (CID 178143434) is (3aR,8aR)-4-[(3-chlorophenyl)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-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The canonical SMILES for (3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is Clc1cccc(CN2CCCC[C@H]3NCC[C@H]32)c1.
What is the InChIKey of (3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The InChIKey is YDBOACMKKWCSMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21ClN2/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-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine has a molecular weight of 264.80 g/mol, XLogP of 3.06, 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-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is sourced from PubChem (CID 178143434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).