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

C24H27FN2O2 — CID 58481776

IUPAC[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)C1CCOCC1
InChIInChI=1S/C24H27FN2O2/c1-24-14-27-15-26-22(16-5-7-19(25)8-6-16)21(27)13-18(24)3-2-4-20(24)23(28)17-9-11-29-12-10-17/h5-8,13,15,17,20H,2-4,9-12,14H2,1H3/t20-,24+/m1/s1
InChIKeyREWXTOGBFUJOSL-YKSBVNFPSA-N
MW394.49 g/mol
LogP4.89
Rot. Bonds3

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

[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone (PubChem CID 58481776) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone
PubChem CID58481776
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)C1CCOCC1
InChIInChI=1S/C24H27FN2O2/c1-24-14-27-15-26-22(16-5-7-19(25)8-6-16)21(27)13-18(24)3-2-4-20(24)23(28)17-9-11-29-12-10-17/h5-8,13,15,17,20H,2-4,9-12,14H2,1H3/t20-,24+/m1/s1
InChIKeyREWXTOGBFUJOSL-YKSBVNFPSA-N
XLogP4.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone (CID 58481776) is [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)C1CCOCC1.
What is the InChIKey of [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone?
The InChIKey is REWXTOGBFUJOSL-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-24-14-27-15-26-22(16-5-7-19(25)8-6-16)21(27)13-18(24)3-2-4-20(24)23(28)17-9-11-29-12-10-17/h5-8,13,15,17,20H,2-4,9-12,14H2,1H3/t20-,24+/m1/s1.
What are the key properties of [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone?
[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone has a molecular weight of 394.49 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 58481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).