ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C30H30F2N4O5 — CID 163363834

About ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 163363834) has the molecular formula C30H30F2N4O5 and a molecular weight of 564.59 g/mol. Its IUPAC name is ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
• PubChem CID: 163363834
• Molecular Formula: C30H30F2N4O5
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.22
• IUPAC Name: ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1c(F)cc(OC)cc1F)C2
• InChI: InChI=1S/C30H30F2N4O5/c1-5-41-27(37)15-22(18-11-25-29(26(12-18)40-4)35(2)34-33-25)21-8-6-7-17-16-36(10-9-20(17)21)30(38)28-23(31)13-19(39-3)14-24(28)32/h6-8,11-14,22H,5,9-10,15-16H2,1-4H3
• InChIKey: FBTMPNYRAKRYDR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 163363834) is ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1c(F)cc(OC)cc1F)C2.

What is the InChIKey of ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

The InChIKey is FBTMPNYRAKRYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c1-5-41-27(37)15-22(18-11-25-29(26(12-18)40-4)35(2)34-33-25)21-8-6-7-17-16-36(10-9-20(17)21)30(38)28-23(31)13-19(39-3)14-24(28)32/h6-8,11-14,22H,5,9-10,15-16H2,1-4H3.

What are the key properties of ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?

ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 564.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 163363834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).