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

C24H31FN2O — CID 45486439

IUPAC(2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-methylpentan-2-ol
SMILESCC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C24H31FN2O/c1-16(2)13-24(4,28)21-7-5-6-18-12-20-22(17-8-10-19(25)11-9-17)26-15-27(20)14-23(18,21)3/h8-12,15-16,21,28H,5-7,13-14H2,1-4H3/t21-,23-,24+/m0/s1
InChIKeyFVNUALGZXXEUEP-OEMFJLHTSA-N
MW382.52 g/mol
LogP5.69
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]-4-methylpentan-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-methylpentan-2-ol (PubChem CID 45486439) 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]-4-methylpentan-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-methylpentan-2-ol
PubChem CID45486439
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]-4-methylpentan-2-ol
SMILESCC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIInChI=1S/C24H31FN2O/c1-16(2)13-24(4,28)21-7-5-6-18-12-20-22(17-8-10-19(25)11-9-17)26-15-27(20)14-23(18,21)3/h8-12,15-16,21,28H,5-7,13-14H2,1-4H3/t21-,23-,24+/m0/s1
InChIKeyFVNUALGZXXEUEP-OEMFJLHTSA-N
XLogP5.69
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.69
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-methylpentan-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]-4-methylpentan-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-methylpentan-2-ol (CID 45486439) is (2R)-2-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-4-methylpentan-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-methylpentan-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-methylpentan-2-ol is CC(C)C[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]-4-methylpentan-2-ol?
The InChIKey is FVNUALGZXXEUEP-OEMFJLHTSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-16(2)13-24(4,28)21-7-5-6-18-12-20-22(17-8-10-19(25)11-9-17)26-15-27(20)14-23(18,21)3/h8-12,15-16,21,28H,5-7,13-14H2,1-4H3/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]-4-methylpentan-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-methylpentan-2-ol has a molecular weight of 382.52 g/mol, XLogP of 5.69, 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]-4-methylpentan-2-ol is sourced from PubChem (CID 45486439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).