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

C24H31FN2O — CID 45486478

IUPAC(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]hexan-2-ol
SMILESCCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C24H31FN2O/c1-4-5-13-24(3,28)21-8-6-7-18-14-20-22(17-9-11-19(25)12-10-17)26-16-27(20)15-23(18,21)2/h9-12,14,16,21,28H,4-8,13,15H2,1-3H3/t21-,23-,24+/m0/s1
InChIKeyPGLJJNSAIGTCHX-OEMFJLHTSA-N
MW382.52 g/mol
LogP5.83
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]hexan-2-ol

(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]hexan-2-ol (PubChem CID 45486478) has the molecular formula C24H31FN2O and a molecular weight of 382.52 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]hexan-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]hexan-2-ol
PubChem CID45486478
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]hexan-2-ol
SMILESCCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C24H31FN2O/c1-4-5-13-24(3,28)21-8-6-7-18-14-20-22(17-9-11-19(25)12-10-17)26-16-27(20)15-23(18,21)2/h9-12,14,16,21,28H,4-8,13,15H2,1-3H3/t21-,23-,24+/m0/s1
InChIKeyPGLJJNSAIGTCHX-OEMFJLHTSA-N
XLogP5.83
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.83
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]hexan-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]hexan-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]hexan-2-ol (CID 45486478) is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]hexan-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]hexan-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]hexan-2-ol is CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C.
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]hexan-2-ol?
The InChIKey is PGLJJNSAIGTCHX-OEMFJLHTSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-4-5-13-24(3,28)21-8-6-7-18-14-20-22(17-9-11-19(25)12-10-17)26-16-27(20)15-23(18,21)2/h9-12,14,16,21,28H,4-8,13,15H2,1-3H3/t21-,23-,24+/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]hexan-2-ol?
(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]hexan-2-ol has a molecular weight of 382.52 g/mol, XLogP of 5.83, 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]hexan-2-ol is sourced from PubChem (CID 45486478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).