[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone

C24H28FNO4 — CID 3996890

IUPAC[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
SMILESCOc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3
InChIKeyKKBPGJKWTGRXQH-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.35
Rot. Bonds4

About [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone

[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone (PubChem CID 3996890) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
PubChem CID3996890
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
SMILESCOc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3
InChIKeyKKBPGJKWTGRXQH-UHFFFAOYSA-N
XLogP4.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone (CID 3996890) is [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone is COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1.
What is the InChIKey of [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is KKBPGJKWTGRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3.
What are the key properties of [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone?
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 413.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 3996890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).