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

C23H27FN2O — CID 45486385

IUPAC(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclopropylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1
InChIInChI=1S/C23H27FN2O/c1-22-13-26-14-25-21(15-6-10-18(24)11-7-15)19(26)12-17(22)4-3-5-20(22)23(2,27)16-8-9-16/h6-7,10-12,14,16,20,27H,3-5,8-9,13H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyBNACLTNZCKWBBX-ACIOBRDBSA-N
MW366.48 g/mol
LogP5.05
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-cyclopropylethanol

(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclopropylethanol (PubChem CID 45486385) has the molecular formula C23H27FN2O and a molecular weight of 366.48 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-cyclopropylethanol.

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-cyclopropylethanol
PubChem CID45486385
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
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-cyclopropylethanol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1
InChIInChI=1S/C23H27FN2O/c1-22-13-26-14-25-21(15-6-10-18(24)11-7-15)19(26)12-17(22)4-3-5-20(22)23(2,27)16-8-9-16/h6-7,10-12,14,16,20,27H,3-5,8-9,13H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyBNACLTNZCKWBBX-ACIOBRDBSA-N
XLogP5.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.05
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-cyclopropylethanol 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-cyclopropylethanol?
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-cyclopropylethanol (CID 45486385) is (1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclopropylethanol.
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-cyclopropylethanol?
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-cyclopropylethanol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1.
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-cyclopropylethanol?
The InChIKey is BNACLTNZCKWBBX-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-22-13-26-14-25-21(15-6-10-18(24)11-7-15)19(26)12-17(22)4-3-5-20(22)23(2,27)16-8-9-16/h6-7,10-12,14,16,20,27H,3-5,8-9,13H2,1-2H3/t20-,22-,23+/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-cyclopropylethanol?
(1R)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-cyclopropylethanol has a molecular weight of 366.48 g/mol, XLogP of 5.05, 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-cyclopropylethanol is sourced from PubChem (CID 45486385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).