(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)ethanol

C24H24ClFN2OS — CID 45486451

IUPAC(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)ethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClFN2OS/c1-23-13-28-14-27-22(15-6-8-17(26)9-7-15)18(28)12-16(23)4-3-5-19(23)24(2,29)20-10-11-21(25)30-20/h6-12,14,19,29H,3-5,13H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyFBHBBILQSLGKPC-IGKWTDBASA-N
MW442.99 g/mol
LogP6.52
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-(5-chlorothiophen-2-yl)ethanol

(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)ethanol (PubChem CID 45486451) has the molecular formula C24H24ClFN2OS and a molecular weight of 442.99 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-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)ethanol
PubChem CID45486451
Molecular FormulaC24H24ClFN2OS
Molecular Weight442.99 g/mol
Exact Mass442.13
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-(5-chlorothiophen-2-yl)ethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClFN2OS/c1-23-13-28-14-27-22(15-6-8-17(26)9-7-15)18(28)12-16(23)4-3-5-19(23)24(2,29)20-10-11-21(25)30-20/h6-12,14,19,29H,3-5,13H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyFBHBBILQSLGKPC-IGKWTDBASA-N
XLogP6.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)ethanol (CID 45486451) is (1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)ethanol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1.
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-(5-chlorothiophen-2-yl)ethanol?
The InChIKey is FBHBBILQSLGKPC-IGKWTDBASA-N. The full InChI is InChI=1S/C24H24ClFN2OS/c1-23-13-28-14-27-22(15-6-8-17(26)9-7-15)18(28)12-16(23)4-3-5-19(23)24(2,29)20-10-11-21(25)30-20/h6-12,14,19,29H,3-5,13H2,1-2H3/t19-,23-,24-/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-(5-chlorothiophen-2-yl)ethanol?
(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(5-chlorothiophen-2-yl)ethanol has a molecular weight of 442.99 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(5-chlorothiophen-2-yl)ethanol is sourced from PubChem (CID 45486451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).