3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C28H27FN4O5 — CID 163363818

IUPAC3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)c(F)c1
InChIInChI=1S/C28H27FN4O5/c1-32-27-24(30-31-32)11-17(12-25(27)38-3)22(14-26(34)35)20-6-4-5-16-15-33(10-9-19(16)20)28(36)21-8-7-18(37-2)13-23(21)29/h4-8,11-13,22H,9-10,14-15H2,1-3H3,(H,34,35)
InChIKeyHQHKLUZJPAJDHN-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.93
Rot. Bonds7

About 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363818) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID163363818
Molecular FormulaC28H27FN4O5
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Name3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)c(F)c1
InChIInChI=1S/C28H27FN4O5/c1-32-27-24(30-31-32)11-17(12-25(27)38-3)22(14-26(34)35)20-6-4-5-16-15-33(10-9-19(16)20)28(36)21-8-7-18(37-2)13-23(21)29/h4-8,11-13,22H,9-10,14-15H2,1-3H3,(H,34,35)
InChIKeyHQHKLUZJPAJDHN-UHFFFAOYSA-N
XLogP3.93
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 163363818) is 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)c(F)c1.
What is the InChIKey of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is HQHKLUZJPAJDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-32-27-24(30-31-32)11-17(12-25(27)38-3)22(14-26(34)35)20-6-4-5-16-15-33(10-9-19(16)20)28(36)21-8-7-18(37-2)13-23(21)29/h4-8,11-13,22H,9-10,14-15H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 518.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).