1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone

C10H18N2O — CID 73440686

IUPAC1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2NCCCC[C@H]21
InChIInChI=1S/C10H18N2O/c1-8(13)12-7-5-9-10(12)4-2-3-6-11-9/h9-11H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyVSEBIXJVXKKWBZ-NXEZZACHSA-N
MW182.27 g/mol
LogP0.75
Rot. Bonds

About 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone

1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone (PubChem CID 73440686) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone
PubChem CID73440686
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2NCCCC[C@H]21
InChIInChI=1S/C10H18N2O/c1-8(13)12-7-5-9-10(12)4-2-3-6-11-9/h9-11H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyVSEBIXJVXKKWBZ-NXEZZACHSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone 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

tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)methanone
CID 175339553
1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
CID 76991018
(3aS,9aR)-1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 73440416
cycloheptyl-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256843
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256717
N,N-dimethyl-2-pyrrolidin-2-ylpyrrolidine-1-carboxamide
CID 79154748
1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 7107075
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 68602820
2-methyl-1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256243
2,2-dimethyl-1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 55168953

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone?
The IUPAC name of 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone (CID 73440686) is 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone is CC(=O)N1CC[C@H]2NCCCC[C@H]21.
What is the InChIKey of 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone?
The InChIKey is VSEBIXJVXKKWBZ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(13)12-7-5-9-10(12)4-2-3-6-11-9/h9-11H,2-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone?
1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone has a molecular weight of 182.27 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]ethanone is sourced from PubChem (CID 73440686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).