2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

C30H27FN4O2S — CID 3231877

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 3231877) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 3231877
• Molecular Formula: C30H27FN4O2S
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1sc(NC(=O)CN2CCc3ccccc3C2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1
• InChI: InChI=1S/C30H27FN4O2S/c1-19-28(33-30(38-19)32-27(36)18-34-13-11-20-5-2-3-6-24(20)17-34)22-9-10-26-21(15-22)12-14-35(26)29(37)23-7-4-8-25(31)16-23/h2-10,15-16H,11-14,17-18H2,1H3,(H,32,33,36)
• InChIKey: FOHQDWQIPFHBEZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide (CID 3231877) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is Cc1sc(NC(=O)CN2CCc3ccccc3C2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is FOHQDWQIPFHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c1-19-28(33-30(38-19)32-27(36)18-34-13-11-20-5-2-3-6-24(20)17-34)22-9-10-26-21(15-22)12-14-35(26)29(37)23-7-4-8-25(31)16-23/h2-10,15-16H,11-14,17-18H2,1H3,(H,32,33,36).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 526.64 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3231877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).