(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

C28H35FN2O3 — CID 93291709

About (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (PubChem CID 93291709) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
• PubChem CID: 93291709
• Molecular Formula: C28H35FN2O3
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.26
• IUPAC Name: (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC(C)C
• InChI: InChI=1S/C28H35FN2O3/c1-4-25(27(32)30-18(2)3)34-23-14-11-19-15-16-31(28(33)21-7-5-6-8-21)26(24(19)17-23)20-9-12-22(29)13-10-20/h9-14,17-18,21,25-26H,4-8,15-16H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: FBCPTELDOJVTDV-FTJBHMTQSA-N
• XLogP: 5.17
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?

The IUPAC name of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (CID 93291709) is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?

The canonical SMILES for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC(C)C.

What is the InChIKey of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?

The InChIKey is FBCPTELDOJVTDV-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-4-25(27(32)30-18(2)3)34-23-14-11-19-15-16-31(28(33)21-7-5-6-8-21)26(24(19)17-23)20-9-12-22(29)13-10-20/h9-14,17-18,21,25-26H,4-8,15-16H2,1-3H3,(H,30,32)/t25-,26+/m1/s1.

What are the key properties of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide?

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide has a molecular weight of 466.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is sourced from PubChem (CID 93291709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).