4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile

C27H26FN3O — CID 45486456

IUPAC4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C27H26FN3O/c1-26-16-31-17-30-25(19-8-12-22(28)13-9-19)23(31)14-21(26)4-3-5-24(26)27(2,32)20-10-6-18(15-29)7-11-20/h6-14,17,24,32H,3-5,16H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyIENLGDURJWOKSY-DOEKTCAHSA-N
MW427.52 g/mol
LogP5.67
Rot. Bonds3

About 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile

4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 45486456) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile
PubChem CID45486456
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C27H26FN3O/c1-26-16-31-17-30-25(19-8-12-22(28)13-9-19)23(31)14-21(26)4-3-5-24(26)27(2,32)20-10-6-18(15-29)7-11-20/h6-14,17,24,32H,3-5,16H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyIENLGDURJWOKSY-DOEKTCAHSA-N
XLogP5.67
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile (CID 45486456) is 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is IENLGDURJWOKSY-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-26-16-31-17-30-25(19-8-12-22(28)13-9-19)23(31)14-21(26)4-3-5-24(26)27(2,32)20-10-6-18(15-29)7-11-20/h6-14,17,24,32H,3-5,16H2,1-2H3/t24-,26-,27+/m0/s1.
What are the key properties of 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile?
4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 427.52 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 45486456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).