(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

C28H31FN2O4 — CID 93291779

About (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (PubChem CID 93291779) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
• PubChem CID: 93291779
• Molecular Formula: C28H31FN2O4
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.23
• IUPAC Name: (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
• SMILES: CCC(=O)N1CCc2ccc(O[C@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C28H31FN2O4/c1-4-25(28(33)30(3)18-23-10-7-15-34-23)35-22-12-11-19-13-14-31(26(32)5-2)27(24(19)17-22)20-8-6-9-21(29)16-20/h6-12,15-17,25,27H,4-5,13-14,18H2,1-3H3/t25-,27+/m1/s1
• InChIKey: CWZMZKHIICLPBF-VPUSJEBWSA-N
• XLogP: 5.12
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The IUPAC name of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (CID 93291779) is (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

What is the SMILES notation for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The canonical SMILES for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is CCC(=O)N1CCc2ccc(O[C@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@@H]1c1cccc(F)c1.

What is the InChIKey of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The InChIKey is CWZMZKHIICLPBF-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-4-25(28(33)30(3)18-23-10-7-15-34-23)35-22-12-11-19-13-14-31(26(32)5-2)27(24(19)17-22)20-8-6-9-21(29)16-20/h6-12,15-17,25,27H,4-5,13-14,18H2,1-3H3/t25-,27+/m1/s1.

What are the key properties of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide has a molecular weight of 478.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 93291779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).