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

C28H32FNO5 — CID 149109063

IUPAC5-[(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
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C28H32FNO5/c1-28(2)11-9-19-13-17(14-22(29)26(19)28)15-23(31)27-21-8-7-20(35-3)16-18(21)10-12-30(27)24(32)5-4-6-25(33)34/h7-8,13-14,16,27H,4-6,9-12,15H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyQWKPBGJCQRBKLU-HHHXNRCGSA-N
MW481.56 g/mol
LogP4.55
Rot. Bonds8

About 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

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 (PubChem CID 149109063) has the molecular formula C28H32FNO5 and a molecular weight of 481.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID149109063
Molecular FormulaC28H32FNO5
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name5-[(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
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C28H32FNO5/c1-28(2)11-9-19-13-17(14-22(29)26(19)28)15-23(31)27-21-8-7-20(35-3)16-18(21)10-12-30(27)24(32)5-4-6-25(33)34/h7-8,13-14,16,27H,4-6,9-12,15H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyQWKPBGJCQRBKLU-HHHXNRCGSA-N
XLogP4.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
CID 147879587
5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 152869172
5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 149424887
5-[(1R)-6-(2,2-difluoroethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 161119930
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
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
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-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
N-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)-6-methoxy-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140773926
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
methyl 3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylate
CID 147887180
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is QWKPBGJCQRBKLU-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32FNO5/c1-28(2)11-9-19-13-17(14-22(29)26(19)28)15-23(31)27-21-8-7-20(35-3)16-18(21)10-12-30(27)24(32)5-4-6-25(33)34/h7-8,13-14,16,27H,4-6,9-12,15H2,1-3H3,(H,33,34)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149109063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).