[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone

C15H18BrClN2O — CID 94334915

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cc(Br)cnc1Cl)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H18BrClN2O/c16-11-8-12(14(17)18-9-11)15(20)19-7-3-5-10-4-1-2-6-13(10)19/h8-10,13H,1-7H2/t10-,13-/m1/s1
InChIKeyHXAKGNWREVIBKH-ZWNOBZJWSA-N
MW357.68 g/mol
LogP4.29
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone (PubChem CID 94334915) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
PubChem CID94334915
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cc(Br)cnc1Cl)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H18BrClN2O/c16-11-8-12(14(17)18-9-11)15(20)19-7-3-5-10-4-1-2-6-13(10)19/h8-10,13H,1-7H2/t10-,13-/m1/s1
InChIKeyHXAKGNWREVIBKH-ZWNOBZJWSA-N
XLogP4.29
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone (CID 94334915) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone is O=C(c1cc(Br)cnc1Cl)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone?
The InChIKey is HXAKGNWREVIBKH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c16-11-8-12(14(17)18-9-11)15(20)19-7-3-5-10-4-1-2-6-13(10)19/h8-10,13H,1-7H2/t10-,13-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone has a molecular weight of 357.68 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 94334915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).