1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol

C27H25FN2OS — CID 45486382

IUPAC1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol
SMILESCC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIInChI=1S/C27H25FN2OS/c1-27-15-30-16-29-25(17-9-11-19(28)12-10-17)23(30)13-18(27)5-4-7-22(27)26(31)21-14-32-24-8-3-2-6-20(21)24/h2-3,6,8-14,16,22,26,31H,4-5,7,15H2,1H3
InChIKeyGORYZYUNDWMPJM-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.84
Rot. Bonds3

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

1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol (PubChem CID 45486382) has the molecular formula C27H25FN2OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol
PubChem CID45486382
Molecular FormulaC27H25FN2OS
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Name1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol
SMILESCC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIInChI=1S/C27H25FN2OS/c1-27-15-30-16-29-25(17-9-11-19(28)12-10-17)23(30)13-18(27)5-4-7-22(27)26(31)21-14-32-24-8-3-2-6-20(21)24/h2-3,6,8-14,16,22,26,31H,4-5,7,15H2,1H3
InChIKeyGORYZYUNDWMPJM-UHFFFAOYSA-N
XLogP6.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol?
The IUPAC name of 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol (CID 45486382) is 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol.
What is the SMILES notation for 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol?
The canonical SMILES for 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol is CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol?
The InChIKey is GORYZYUNDWMPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2OS/c1-27-15-30-16-29-25(17-9-11-19(28)12-10-17)23(30)13-18(27)5-4-7-22(27)26(31)21-14-32-24-8-3-2-6-20(21)24/h2-3,6,8-14,16,22,26,31H,4-5,7,15H2,1H3.
What are the key properties of 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol?
1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol has a molecular weight of 444.58 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]methanol is sourced from PubChem (CID 45486382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).