(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H25FN2O4 — CID 121316403

IUPAC(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)17-8-5-14(12-18(17)23)24-20(26)19-16-7-6-15(29-4)11-13(16)9-10-25(19)21(27)28/h5-8,11-12,19H,9-10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyBIAKMVIFEPHUIH-LJQANCHMSA-N
MW400.45 g/mol
LogP4.35
Rot. Bonds3

About (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 121316403) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID121316403
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)17-8-5-14(12-18(17)23)24-20(26)19-16-7-6-15(29-4)11-13(16)9-10-25(19)21(27)28/h5-8,11-12,19H,9-10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyBIAKMVIFEPHUIH-LJQANCHMSA-N
XLogP4.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
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
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774056
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316441
(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
tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121316397
N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774187
5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
CID 121321127
(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316220
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316469
2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 129132913
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 140774194

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 121316403) is (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BIAKMVIFEPHUIH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-22(2,3)17-8-5-14(12-18(17)23)24-20(26)19-16-7-6-15(29-4)11-13(16)9-10-25(19)21(27)28/h5-8,11-12,19H,9-10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1.
What are the key properties of (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 121316403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).