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

C13H17ClFN3 — CID 22646878

IUPAC6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
SMILESFc1cc(N2CCC3CCNC3CC2)cnc1Cl
InChIInChI=1S/C13H17ClFN3/c14-13-11(15)7-10(8-17-13)18-5-2-9-1-4-16-12(9)3-6-18/h7-9,12,16H,1-6H2
InChIKeyBZFNONWLZJYWAQ-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.45
Rot. Bonds1

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

6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine (PubChem CID 22646878) has the molecular formula C13H17ClFN3 and a molecular weight of 269.75 g/mol. Its IUPAC name is 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
PubChem CID22646878
Molecular FormulaC13H17ClFN3
Molecular Weight269.75 g/mol
Exact Mass269.11
IUPAC Name6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
SMILESFc1cc(N2CCC3CCNC3CC2)cnc1Cl
InChIInChI=1S/C13H17ClFN3/c14-13-11(15)7-10(8-17-13)18-5-2-9-1-4-16-12(9)3-6-18/h7-9,12,16H,1-6H2
InChIKeyBZFNONWLZJYWAQ-UHFFFAOYSA-N
XLogP2.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 22646988
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
(3aR,7aS)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137682
(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137681
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 22646843
6-[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]furo[3,2-b]pyridine
CID 66757929
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
5-(5-fluoro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 22647181
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
3-chloro-2-(4-pyrrolidin-2-ylpiperidin-1-yl)pyridine
CID 63257582

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The IUPAC name of 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine (CID 22646878) is 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine.
What is the SMILES notation for 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The canonical SMILES for 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine is Fc1cc(N2CCC3CCNC3CC2)cnc1Cl.
What is the InChIKey of 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The InChIKey is BZFNONWLZJYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3/c14-13-11(15)7-10(8-17-13)18-5-2-9-1-4-16-12(9)3-6-18/h7-9,12,16H,1-6H2.
What are the key properties of 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine has a molecular weight of 269.75 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine is sourced from PubChem (CID 22646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).