(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol

C27H29FN2O — CID 45486424

IUPAC(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIInChI=1S/C27H29FN2O/c1-18-6-4-8-21(14-18)27(3,31)24-9-5-7-20-15-23-25(19-10-12-22(28)13-11-19)29-17-30(23)16-26(20,24)2/h4,6,8,10-15,17,24,31H,5,7,9,16H2,1-3H3/t24-,26-,27+/m0/s1
InChIKeyPZXDYRZHRISNBO-DOEKTCAHSA-N
MW416.54 g/mol
LogP6.11
Rot. Bonds3

About (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol

(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol (PubChem CID 45486424) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol
PubChem CID45486424
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIInChI=1S/C27H29FN2O/c1-18-6-4-8-21(14-18)27(3,31)24-9-5-7-20-15-23-25(19-10-12-22(28)13-11-19)29-17-30(23)16-26(20,24)2/h4,6,8,10-15,17,24,31H,5,7,9,16H2,1-3H3/t24-,26-,27+/m0/s1
InChIKeyPZXDYRZHRISNBO-DOEKTCAHSA-N
XLogP6.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol?
The IUPAC name of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol (CID 45486424) is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol?
The canonical SMILES for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol is Cc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1.
What is the InChIKey of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol?
The InChIKey is PZXDYRZHRISNBO-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-18-6-4-8-21(14-18)27(3,31)24-9-5-7-20-15-23-25(19-10-12-22(28)13-11-19)29-17-30(23)16-26(20,24)2/h4,6,8,10-15,17,24,31H,5,7,9,16H2,1-3H3/t24-,26-,27+/m0/s1.
What are the key properties of (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol?
(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol has a molecular weight of 416.54 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 45486424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).