[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone

C23H23ClFN3O2 — CID 59285785

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(Cl)c2c(F)cccn12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H23ClFN3O2/c24-20-19-17(25)10-6-13-28(19)21(26-20)22(29)27-14-12-23(30,15-7-2-1-3-8-15)16-9-4-5-11-18(16)27/h1-3,6-8,10,13,16,18,30H,4-5,9,11-12,14H2/t16-,18+,23-/m0/s1
InChIKeyCITQMPQKQTVSRB-XAEMIUIASA-N
MW427.91 g/mol
LogP4.42
Rot. Bonds2

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone (PubChem CID 59285785) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone
PubChem CID59285785
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(Cl)c2c(F)cccn12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H23ClFN3O2/c24-20-19-17(25)10-6-13-28(19)21(26-20)22(29)27-14-12-23(30,15-7-2-1-3-8-15)16-9-4-5-11-18(16)27/h1-3,6-8,10,13,16,18,30H,4-5,9,11-12,14H2/t16-,18+,23-/m0/s1
InChIKeyCITQMPQKQTVSRB-XAEMIUIASA-N
XLogP4.42
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone (CID 59285785) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone is O=C(c1nc(Cl)c2c(F)cccn12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is CITQMPQKQTVSRB-XAEMIUIASA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c24-20-19-17(25)10-6-13-28(19)21(26-20)22(29)27-14-12-23(30,15-7-2-1-3-8-15)16-9-4-5-11-18(16)27/h1-3,6-8,10,13,16,18,30H,4-5,9,11-12,14H2/t16-,18+,23-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 427.91 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-8-fluoroimidazo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 59285785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).