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

C27H28F2N2O — CID 45486377

IUPAC(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O/c1-26-16-31-17-30-25(19-8-12-22(29)13-9-19)23(31)14-20(26)4-3-5-24(26)27(2,32)15-18-6-10-21(28)11-7-18/h6-14,17,24,32H,3-5,15-16H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyWURAKPAOMDMLLY-DOEKTCAHSA-N
MW434.53 g/mol
LogP6.03
Rot. Bonds4

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

(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol (PubChem CID 45486377) has the molecular formula C27H28F2N2O and a molecular weight of 434.53 g/mol. Its IUPAC name is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol
PubChem CID45486377
Molecular FormulaC27H28F2N2O
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O/c1-26-16-31-17-30-25(19-8-12-22(29)13-9-19)23(31)14-20(26)4-3-5-24(26)27(2,32)15-18-6-10-21(28)11-7-18/h6-14,17,24,32H,3-5,15-16H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyWURAKPAOMDMLLY-DOEKTCAHSA-N
XLogP6.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol?
The IUPAC name of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol (CID 45486377) is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol.
What is the SMILES notation for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol?
The canonical SMILES for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol?
The InChIKey is WURAKPAOMDMLLY-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H28F2N2O/c1-26-16-31-17-30-25(19-8-12-22(29)13-9-19)23(31)14-20(26)4-3-5-24(26)27(2,32)15-18-6-10-21(28)11-7-18/h6-14,17,24,32H,3-5,15-16H2,1-2H3/t24-,26-,27+/m0/s1.
What are the key properties of (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol?
(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol has a molecular weight of 434.53 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 45486377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).