(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide

C28H34FN3O3 — CID 92988406

About (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide

(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 92988406) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 92988406
• Molecular Formula: C28H34FN3O3
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.26
• IUPAC Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: C[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C28H34FN3O3/c1-19(27(33)30-13-17-31-14-2-3-15-31)35-24-11-8-20-12-16-32(28(34)22-4-5-22)26(25(20)18-24)21-6-9-23(29)10-7-21/h6-11,18-19,22,26H,2-5,12-17H2,1H3,(H,30,33)/t19-,26+/m1/s1
• InChIKey: SULKGYNCNFVKPW-BCHFMIIMSA-N
• XLogP: 3.69
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 92988406) is (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide is C[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)NCCN1CCCC1.

What is the InChIKey of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is SULKGYNCNFVKPW-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-19(27(33)30-13-17-31-14-2-3-15-31)35-24-11-8-20-12-16-32(28(34)22-4-5-22)26(25(20)18-24)21-6-9-23(29)10-7-21/h6-11,18-19,22,26H,2-5,12-17H2,1H3,(H,30,33)/t19-,26+/m1/s1.

What are the key properties of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide?

(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 479.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 92988406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).