2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C30H27FN4O3S — CID 42860065

About 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42860065) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42860065
• Molecular Formula: C30H27FN4O3S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1
• InChI: InChI=1S/C30H27FN4O3S/c31-23-5-1-4-22(13-23)28-25-14-24(9-8-20(25)10-12-35(28)30(37)21-6-7-21)38-17-27-34-26(18-39-27)29(36)33-16-19-3-2-11-32-15-19/h1-5,8-9,11,13-15,18,21,28H,6-7,10,12,16-17H2,(H,33,36)
• InChIKey: OEOVILNNRKWMBM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42860065) is 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1.

What is the InChIKey of 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is OEOVILNNRKWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c31-23-5-1-4-22(13-23)28-25-14-24(9-8-20(25)10-12-35(28)30(37)21-6-7-21)38-17-27-34-26(18-39-27)29(36)33-16-19-3-2-11-32-15-19/h1-5,8-9,11,13-15,18,21,28H,6-7,10,12,16-17H2,(H,33,36).

What are the key properties of 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).