[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone

C28H31FN4O2 — CID 87451975

IUPAC[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone
SMILESO=C(c1nc(-c2ccc(F)cc2)c2n1CCNC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21
InChIInChI=1S/C28H31FN4O2/c29-21-12-10-19(11-13-21)25-24-18-30-15-17-32(24)26(31-25)27(34)33-16-14-28(35,20-6-2-1-3-7-20)22-8-4-5-9-23(22)33/h1-3,6-7,10-13,22-23,30,35H,4-5,8-9,14-18H2/t22-,23?,28-/m0/s1
InChIKeyNQOPHYRQYQVYHO-WVCGAZCHSA-N
MW474.58 g/mol
LogP4.08
Rot. Bonds3

About [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone

[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone (PubChem CID 87451975) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone.

Molecular Properties

Compound Name[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone
PubChem CID87451975
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone
SMILESO=C(c1nc(-c2ccc(F)cc2)c2n1CCNC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21
InChIInChI=1S/C28H31FN4O2/c29-21-12-10-19(11-13-21)25-24-18-30-15-17-32(24)26(31-25)27(34)33-16-14-28(35,20-6-2-1-3-7-20)22-8-4-5-9-23(22)33/h1-3,6-7,10-13,22-23,30,35H,4-5,8-9,14-18H2/t22-,23?,28-/m0/s1
InChIKeyNQOPHYRQYQVYHO-WVCGAZCHSA-N
XLogP4.08
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone?
The IUPAC name of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone (CID 87451975) is [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone.
What is the SMILES notation for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone?
The canonical SMILES for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone is O=C(c1nc(-c2ccc(F)cc2)c2n1CCNC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21.
What is the InChIKey of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone?
The InChIKey is NQOPHYRQYQVYHO-WVCGAZCHSA-N. The full InChI is InChI=1S/C28H31FN4O2/c29-21-12-10-19(11-13-21)25-24-18-30-15-17-32(24)26(31-25)27(34)33-16-14-28(35,20-6-2-1-3-7-20)22-8-4-5-9-23(22)33/h1-3,6-7,10-13,22-23,30,35H,4-5,8-9,14-18H2/t22-,23?,28-/m0/s1.
What are the key properties of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone?
[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methanone is sourced from PubChem (CID 87451975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).