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

C28H26F2N4O5 — CID 163363815

IUPAC3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2ccc(OC(F)F)cc2)C3)cc2nnn(C)c12
InChIInChI=1S/C28H26F2N4O5/c1-33-26-23(31-32-33)12-18(13-24(26)38-2)22(14-25(35)36)21-5-3-4-17-15-34(11-10-20(17)21)27(37)16-6-8-19(9-7-16)39-28(29)30/h3-9,12-13,22,28H,10-11,14-15H2,1-2H3,(H,35,36)
InChIKeyMHTWZBGQVJCOLH-UHFFFAOYSA-N
MW536.54 g/mol
LogP4.38
Rot. Bonds8

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

3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363815) has the molecular formula C28H26F2N4O5 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID163363815
Molecular FormulaC28H26F2N4O5
Molecular Weight536.54 g/mol
Exact Mass536.19
IUPAC Name3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2ccc(OC(F)F)cc2)C3)cc2nnn(C)c12
InChIInChI=1S/C28H26F2N4O5/c1-33-26-23(31-32-33)12-18(13-24(26)38-2)22(14-25(35)36)21-5-3-4-17-15-34(11-10-20(17)21)27(37)16-6-8-19(9-7-16)39-28(29)30/h3-9,12-13,22,28H,10-11,14-15H2,1-2H3,(H,35,36)
InChIKeyMHTWZBGQVJCOLH-UHFFFAOYSA-N
XLogP4.38
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 163363815) is 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2ccc(OC(F)F)cc2)C3)cc2nnn(C)c12.
What is the InChIKey of 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is MHTWZBGQVJCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5/c1-33-26-23(31-32-33)12-18(13-24(26)38-2)22(14-25(35)36)21-5-3-4-17-15-34(11-10-20(17)21)27(37)16-6-8-19(9-7-16)39-28(29)30/h3-9,12-13,22,28H,10-11,14-15H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 536.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).