2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C27H24F2N2O3 — CID 91157801

About 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 91157801) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• PubChem CID: 91157801
• Molecular Formula: C27H24F2N2O3
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• SMILES: COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cccc(F)c3F)c1)=NC(C)(C)C2
• InChI: InChI=1S/C27H24F2N2O3/c1-27(2)15-17-10-11-19(34-3)13-21(17)23(31-27)14-24(32)16-6-4-7-18(12-16)30-26(33)20-8-5-9-22(28)25(20)29/h4-13H,14-15H2,1-3H3,(H,30,33)
• InChIKey: DTJGJGSGWQQAAX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The IUPAC name of 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 91157801) is 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

What is the SMILES notation for 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The canonical SMILES for 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cccc(F)c3F)c1)=NC(C)(C)C2.

What is the InChIKey of 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The InChIKey is DTJGJGSGWQQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-27(2)15-17-10-11-19(34-3)13-21(17)23(31-27)14-24(32)16-6-4-7-18(12-16)30-26(33)20-8-5-9-22(28)25(20)29/h4-13H,14-15H2,1-3H3,(H,30,33).

What are the key properties of 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 91157801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).