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

C28H31FN2O — CID 45486376

IUPAC(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-phenylbutan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1
InChIInChI=1S/C28H31FN2O/c1-27-18-31-19-30-26(21-11-13-23(29)14-12-21)24(31)17-22(27)9-6-10-25(27)28(2,32)16-15-20-7-4-3-5-8-20/h3-5,7-8,11-14,17,19,25,32H,6,9-10,15-16,18H2,1-2H3/t25-,27-,28+/m0/s1
InChIKeyZRYRCGNOGWVLFU-RZDMPUFOSA-N
MW430.57 g/mol
LogP6.28
Rot. Bonds5

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

(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-phenylbutan-2-ol (PubChem CID 45486376) has the molecular formula C28H31FN2O and a molecular weight of 430.57 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]-4-phenylbutan-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]-4-phenylbutan-2-ol
PubChem CID45486376
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-phenylbutan-2-ol
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1
InChIInChI=1S/C28H31FN2O/c1-27-18-31-19-30-26(21-11-13-23(29)14-12-21)24(31)17-22(27)9-6-10-25(27)28(2,32)16-15-20-7-4-3-5-8-20/h3-5,7-8,11-14,17,19,25,32H,6,9-10,15-16,18H2,1-2H3/t25-,27-,28+/m0/s1
InChIKeyZRYRCGNOGWVLFU-RZDMPUFOSA-N
XLogP6.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.28
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]-4-phenylbutan-2-ol with MolForge

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Related Compounds

(S)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-phenylethanol
CID 45486383
3-((S)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-hydroxyethyl)benzonitrile
CID 45486443
(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-(4-fluorophenyl)ethanol
CID 45486375
(R)-1-(4-Fluorophenyl)-2-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)propan-2-ol
CID 45486377
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-o-tolylethanol
CID 45486384
(R)-1-Cyclopropyl-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)ethanol
CID 45486385
(R)-1-Cyclohexyl-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)ethanol
CID 45486393
(R)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-(tetrahydro-2H-pyran-4-yl)-ethanol
CID 45486403
(S)-1,1,1-Trifluoro-2-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)propan-2-ol
CID 45486404
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-m-tolylethanol
CID 45486424
(4-fluorophenyl)-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)methanol
CID 45486436
(S)-1-(4-Chlorophenyl)-1-((5aR,6S)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)ethanol
CID 45486437

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]-4-phenylbutan-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]-4-phenylbutan-2-ol (CID 45486376) is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-phenylbutan-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]-4-phenylbutan-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]-4-phenylbutan-2-ol is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1.
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]-4-phenylbutan-2-ol?
The InChIKey is ZRYRCGNOGWVLFU-RZDMPUFOSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-27-18-31-19-30-26(21-11-13-23(29)14-12-21)24(31)17-22(27)9-6-10-25(27)28(2,32)16-15-20-7-4-3-5-8-20/h3-5,7-8,11-14,17,19,25,32H,6,9-10,15-16,18H2,1-2H3/t25-,27-,28+/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]-4-phenylbutan-2-ol?
(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-phenylbutan-2-ol has a molecular weight of 430.57 g/mol, XLogP of 6.28, 5 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]-4-phenylbutan-2-ol is sourced from PubChem (CID 45486376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).