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

C26H33FN2O — CID 45486393

IUPAC(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1
InChIInChI=1S/C26H33FN2O/c1-25-16-29-17-28-24(18-11-13-21(27)14-12-18)22(29)15-20(25)9-6-10-23(25)26(2,30)19-7-4-3-5-8-19/h11-15,17,19,23,30H,3-10,16H2,1-2H3/t23-,25-,26+/m0/s1
InChIKeyVKMOUZMRRMPZAB-AYRHNUGRSA-N
MW408.56 g/mol
LogP6.22
Rot. Bonds3

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

(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol (PubChem CID 45486393) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol.

Molecular Properties

Compound Name(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol
PubChem CID45486393
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1
InChIInChI=1S/C26H33FN2O/c1-25-16-29-17-28-24(18-11-13-21(27)14-12-18)22(29)15-20(25)9-6-10-23(25)26(2,30)19-7-4-3-5-8-19/h11-15,17,19,23,30H,3-10,16H2,1-2H3/t23-,25-,26+/m0/s1
InChIKeyVKMOUZMRRMPZAB-AYRHNUGRSA-N
XLogP6.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol?
The IUPAC name of (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol (CID 45486393) is (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol.
What is the SMILES notation for (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol?
The canonical SMILES for (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1.
What is the InChIKey of (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol?
The InChIKey is VKMOUZMRRMPZAB-AYRHNUGRSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-25-16-29-17-28-24(18-11-13-21(27)14-12-18)22(29)15-20(25)9-6-10-23(25)26(2,30)19-7-4-3-5-8-19/h11-15,17,19,23,30H,3-10,16H2,1-2H3/t23-,25-,26+/m0/s1.
What are the key properties of (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol?
(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol has a molecular weight of 408.56 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclohexylethanol is sourced from PubChem (CID 45486393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).