5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide

C32H29FN2O4 — CID 93337212

About 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide

5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide (PubChem CID 93337212) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide
• PubChem CID: 93337212
• Molecular Formula: C32H29FN2O4
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.21
• IUPAC Name: 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide
• SMILES: Cc1cccc([C@@H]2c3cc(OCc4ccc(C(=O)Nc5ccc(F)cc5)o4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C32H29FN2O4/c1-20-3-2-4-23(17-20)30-28-18-26(12-7-21(28)15-16-35(30)32(37)22-5-6-22)38-19-27-13-14-29(39-27)31(36)34-25-10-8-24(33)9-11-25/h2-4,7-14,17-18,22,30H,5-6,15-16,19H2,1H3,(H,34,36)/t30-/m1/s1
• InChIKey: XPMJIJNPUCZOSV-SSEXGKCCSA-N
• XLogP: 6.44
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide?

The IUPAC name of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide (CID 93337212) is 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide?

The canonical SMILES for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide is Cc1cccc([C@@H]2c3cc(OCc4ccc(C(=O)Nc5ccc(F)cc5)o4)ccc3CCN2C(=O)C2CC2)c1.

What is the InChIKey of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide?

The InChIKey is XPMJIJNPUCZOSV-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H29FN2O4/c1-20-3-2-4-23(17-20)30-28-18-26(12-7-21(28)15-16-35(30)32(37)22-5-6-22)38-19-27-13-14-29(39-27)31(36)34-25-10-8-24(33)9-11-25/h2-4,7-14,17-18,22,30H,5-6,15-16,19H2,1H3,(H,34,36)/t30-/m1/s1.

What are the key properties of 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide?

5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 93337212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).