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

C29H29FN4O5 — CID 142441343

IUPAC3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c(F)c1
InChIInChI=1S/C29H29FN4O5/c1-16-22(13-25(39-4)28-27(16)31-32-33(28)2)23(14-26(35)36)18-6-5-17-9-10-34(15-19(17)11-18)29(37)21-8-7-20(38-3)12-24(21)30/h5-8,11-13,23H,9-10,14-15H2,1-4H3,(H,35,36)
InChIKeyRSSVBLIZFAUCJW-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.24
Rot. Bonds7

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

3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 142441343) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID142441343
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c(F)c1
InChIInChI=1S/C29H29FN4O5/c1-16-22(13-25(39-4)28-27(16)31-32-33(28)2)23(14-26(35)36)18-6-5-17-9-10-34(15-19(17)11-18)29(37)21-8-7-20(38-3)12-24(21)30/h5-8,11-13,23H,9-10,14-15H2,1-4H3,(H,35,36)
InChIKeyRSSVBLIZFAUCJW-UHFFFAOYSA-N
XLogP4.24
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.24
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-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 142441343) is 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is COc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c(F)c1.
What is the InChIKey of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is RSSVBLIZFAUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-16-22(13-25(39-4)28-27(16)31-32-33(28)2)23(14-26(35)36)18-6-5-17-9-10-34(15-19(17)11-18)29(37)21-8-7-20(38-3)12-24(21)30/h5-8,11-13,23H,9-10,14-15H2,1-4H3,(H,35,36).
What are the key properties of 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 532.57 g/mol, XLogP of 4.24, 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-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 142441343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).