(2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

C30H37FN2O3 — CID 93336240

About (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

(2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (PubChem CID 93336240) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
• PubChem CID: 93336240
• Molecular Formula: C30H37FN2O3
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.28
• IUPAC Name: (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
• SMILES: C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CC)CC2)C1CCCC1
• InChI: InChI=1S/C30H37FN2O3/c1-4-18-32(24-9-7-8-10-24)30(35)27(5-2)36-25-16-13-21-17-19-33(28(34)6-3)29(26(21)20-25)22-11-14-23(31)15-12-22/h4,11-16,20,24,27,29H,1,5-10,17-19H2,2-3H3/t27-,29-/m0/s1
• InChIKey: JXQJPQLPHYYOET-YTMVLYRLSA-N
• XLogP: 5.82
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (CID 93336240) is (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CC)CC2)C1CCCC1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The InChIKey is JXQJPQLPHYYOET-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H37FN2O3/c1-4-18-32(24-9-7-8-10-24)30(35)27(5-2)36-25-16-13-21-17-19-33(28(34)6-3)29(26(21)20-25)22-11-14-23(31)15-12-22/h4,11-16,20,24,27,29H,1,5-10,17-19H2,2-3H3/t27-,29-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

(2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide has a molecular weight of 492.64 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[(1S)-1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is sourced from PubChem (CID 93336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).