2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid

C27H27FN2O4 — CID 118353172

IUPAC2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESCN(C)c1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H27FN2O4/c1-29(2)25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(16-23(20)21)27(33)34-17-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyLECZYOLKKPPFHC-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.88
Rot. Bonds6

About 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid

2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 118353172) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID118353172
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESCN(C)c1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H27FN2O4/c1-29(2)25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(16-23(20)21)27(33)34-17-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyLECZYOLKKPPFHC-UHFFFAOYSA-N
XLogP4.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 118353172) is 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is CN(C)c1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is LECZYOLKKPPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-29(2)25-11-8-19(15-26(31)32)14-22(25)20-9-10-24(28)21-12-13-30(16-23(20)21)27(33)34-17-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 118353172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).