1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one

C25H30FNO4 — CID 159943081

IUPAC1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCO)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C25H30FNO4/c1-25(2,3)20-8-5-16(13-21(20)26)14-22(29)24-19-7-6-18(31-4)15-17(19)9-11-27(24)23(30)10-12-28/h5-8,13,15,24,28H,9-12,14H2,1-4H3/t24-/m1/s1
InChIKeyOBDFXCIAOKXSPT-XMMPIXPASA-N
MW427.52 g/mol
LogP3.75
Rot. Bonds6

About 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one

1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one (PubChem CID 159943081) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
PubChem CID159943081
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCO)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C25H30FNO4/c1-25(2,3)20-8-5-16(13-21(20)26)14-22(29)24-19-7-6-18(31-4)15-17(19)9-11-27(24)23(30)10-12-28/h5-8,13,15,24,28H,9-12,14H2,1-4H3/t24-/m1/s1
InChIKeyOBDFXCIAOKXSPT-XMMPIXPASA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one
CID 157413195
5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
CID 161071428
5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one
CID 146806765
6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
CID 147879587
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
CID 157160497
5-[(1R)-1-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 149109063
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid
CID 158877218
5-[2-[(1R)-1-[2-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
CID 158159999
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316298
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774156

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one (CID 159943081) is 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one is COc1ccc2c(c1)CCN(C(=O)CCO)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one?
The InChIKey is OBDFXCIAOKXSPT-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30FNO4/c1-25(2,3)20-8-5-16(13-21(20)26)14-22(29)24-19-7-6-18(31-4)15-17(19)9-11-27(24)23(30)10-12-28/h5-8,13,15,24,28H,9-12,14H2,1-4H3/t24-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one?
1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one has a molecular weight of 427.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 159943081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).