(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C23H28FNO — CID 22862219

IUPAC(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESFc1ccc(COC2CC[C@H]3CN(Cc4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28FNO/c24-22-9-6-19(7-10-22)17-26-23-11-8-21-16-25(13-12-20(21)14-23)15-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2/t20-,21-,23?/m0/s1
InChIKeyGVSGKLBZHYLREY-MMBKUXRPSA-N
MW353.48 g/mol
LogP5.03
Rot. Bonds5

About (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 22862219) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID22862219
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC Name(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESFc1ccc(COC2CC[C@H]3CN(Cc4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28FNO/c24-22-9-6-19(7-10-22)17-26-23-11-8-21-16-25(13-12-20(21)14-23)15-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2/t20-,21-,23?/m0/s1
InChIKeyGVSGKLBZHYLREY-MMBKUXRPSA-N
XLogP5.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 22862219) is (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Fc1ccc(COC2CC[C@H]3CN(Cc4ccccc4)CC[C@H]3C2)cc1.
What is the InChIKey of (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is GVSGKLBZHYLREY-MMBKUXRPSA-N. The full InChI is InChI=1S/C23H28FNO/c24-22-9-6-19(7-10-22)17-26-23-11-8-21-16-25(13-12-20(21)14-23)15-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2/t20-,21-,23?/m0/s1.
What are the key properties of (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 353.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-benzyl-6-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 22862219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).