4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

C35H34FN5O2 — CID 167645850

About 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 167645850) has the molecular formula C35H34FN5O2 and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• PubChem CID: 167645850
• Molecular Formula: C35H34FN5O2
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.27
• IUPAC Name: 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C35H34FN5O2/c1-22-16-26(18-27-21-41(15-13-30(22)27)14-12-29(42)17-23-4-10-28(36)11-5-23)32-20-38-34-33(39-32)31(19-37-34)24-6-8-25(9-7-24)35(43)40(2)3/h4-11,16,18-20H,12-15,17,21H2,1-3H3,(H,37,38)
• InChIKey: BBHVNIZBUAZMCB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 167645850) is 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)Cc1ccc(F)cc1)C2.

What is the InChIKey of 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The InChIKey is BBHVNIZBUAZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-22-16-26(18-27-21-41(15-13-30(22)27)14-12-29(42)17-23-4-10-28(36)11-5-23)32-20-38-34-33(39-32)31(19-37-34)24-6-8-25(9-7-24)35(43)40(2)3/h4-11,16,18-20H,12-15,17,21H2,1-3H3,(H,37,38).

What are the key properties of 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 575.69 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-(4-fluorophenyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).