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

C28H28FN3O3S — CID 42860223

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

2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42860223) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42860223
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCC1CC1)c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CC2)CC3)n1
• InChI: InChI=1S/C28H28FN3O3S/c29-21-8-5-19(6-9-21)26-23-13-22(10-7-18(23)11-12-32(26)28(34)20-3-4-20)35-15-25-31-24(16-36-25)27(33)30-14-17-1-2-17/h5-10,13,16-17,20,26H,1-4,11-12,14-15H2,(H,30,33)
• InChIKey: QUQMMYMNYNKHPS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide (CID 42860223) is 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1CC1)c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CC2)CC3)n1.

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

The InChIKey is QUQMMYMNYNKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c29-21-8-5-19(6-9-21)26-23-13-22(10-7-18(23)11-12-32(26)28(34)20-3-4-20)35-15-25-31-24(16-36-25)27(33)30-14-17-1-2-17/h5-10,13,16-17,20,26H,1-4,11-12,14-15H2,(H,30,33).

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

2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).