5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide

C29H31FN2O4 — CID 93336774

About 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide

5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide (PubChem CID 93336774) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide
• PubChem CID: 93336774
• Molecular Formula: C29H31FN2O4
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.23
• IUPAC Name: 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide
• SMILES: C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1
• InChI: InChI=1S/C29H31FN2O4/c1-4-13-31-29(34)26-11-10-24(36-26)18-35-23-9-8-20-12-14-32(27(33)15-19(2)3)28(25(20)17-23)21-6-5-7-22(30)16-21/h4-11,16-17,19,28H,1,12-15,18H2,2-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: LSJZZZFSBLJXFP-NDEPHWFRSA-N
• XLogP: 5.43
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide?

The IUPAC name of 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide (CID 93336774) is 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide.

What is the SMILES notation for 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide?

The canonical SMILES for 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide is C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1.

What is the InChIKey of 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide?

The InChIKey is LSJZZZFSBLJXFP-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-4-13-31-29(34)26-11-10-24(36-26)18-35-23-9-8-20-12-14-32(27(33)15-19(2)3)28(25(20)17-23)21-6-5-7-22(30)16-21/h4-11,16-17,19,28H,1,12-15,18H2,2-3H3,(H,31,34)/t28-/m0/s1.

What are the key properties of 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide?

5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide is sourced from PubChem (CID 93336774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).