(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine

C13H18ClN3 — CID 87137387

IUPAC(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
SMILESClc1ccc(N2CCC[C@@H]3CCN[C@@H]3C2)cn1
InChIInChI=1S/C13H18ClN3/c14-13-4-3-11(8-16-13)17-7-1-2-10-5-6-15-12(10)9-17/h3-4,8,10,12,15H,1-2,5-7,9H2/t10-,12-/m1/s1
InChIKeyUCKZTIZEMVTGGU-ZYHUDNBSSA-N
MW251.76 g/mol
LogP2.31
Rot. Bonds1

About (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine

(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine (PubChem CID 87137387) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine.

Molecular Properties

Compound Name(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
PubChem CID87137387
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
SMILESClc1ccc(N2CCC[C@@H]3CCN[C@@H]3C2)cn1
InChIInChI=1S/C13H18ClN3/c14-13-4-3-11(8-16-13)17-7-1-2-10-5-6-15-12(10)9-17/h3-4,8,10,12,15H,1-2,5-7,9H2/t10-,12-/m1/s1
InChIKeyUCKZTIZEMVTGGU-ZYHUDNBSSA-N
XLogP2.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine with MolForge

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Related Compounds

(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 159096161
(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 87137560
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
2-chloro-5-pyrrolidin-1-ylpyridine
CID 82225005
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The IUPAC name of (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine (CID 87137387) is (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine.
What is the SMILES notation for (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The canonical SMILES for (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine is Clc1ccc(N2CCC[C@@H]3CCN[C@@H]3C2)cn1.
What is the InChIKey of (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The InChIKey is UCKZTIZEMVTGGU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-13-4-3-11(8-16-13)17-7-1-2-10-5-6-15-12(10)9-17/h3-4,8,10,12,15H,1-2,5-7,9H2/t10-,12-/m1/s1.
What are the key properties of (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine has a molecular weight of 251.76 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine is sourced from PubChem (CID 87137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).