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

C29H30FN3O5 — CID 46058931

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

2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46058931) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 46058931
• Molecular Formula: C29H30FN3O5
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCC1CCCO1)c1coc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1
• InChI: InChI=1S/C29H30FN3O5/c30-21-4-1-3-20(13-21)27-24-14-22(9-8-18(24)10-11-33(27)29(35)19-6-7-19)37-17-26-32-25(16-38-26)28(34)31-15-23-5-2-12-36-23/h1,3-4,8-9,13-14,16,19,23,27H,2,5-7,10-12,15,17H2,(H,31,34)
• InChIKey: CFQWELOJYVXXHP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.19
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-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46058931) is 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCC1CCCO1)c1coc(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-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is CFQWELOJYVXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c30-21-4-1-3-20(13-21)27-24-14-22(9-8-18(24)10-11-33(27)29(35)19-6-7-19)37-17-26-32-25(16-38-26)28(34)31-15-23-5-2-12-36-23/h1,3-4,8-9,13-14,16,19,23,27H,2,5-7,10-12,15,17H2,(H,31,34).

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

2-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 4.19, 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-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).