3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C31H27ClFN3O4 — CID 91505227

About 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 91505227) has the molecular formula C31H27ClFN3O4 and a molecular weight of 560.03 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 91505227
• Molecular Formula: C31H27ClFN3O4
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.17
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)c1)=NC(C)(C)C2
• InChI: InChI=1S/C31H27ClFN3O4/c1-17-27(29(36-40-17)28-23(32)9-6-10-24(28)33)30(38)34-20-8-5-7-18(13-20)26(37)15-25-22-14-21(39-4)12-11-19(22)16-31(2,3)35-25/h5-14H,15-16H2,1-4H3,(H,34,38)
• InChIKey: MYIGVWSMWDWBJQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 91505227) is 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)c1)=NC(C)(C)C2.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is MYIGVWSMWDWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O4/c1-17-27(29(36-40-17)28-23(32)9-6-10-24(28)33)30(38)34-20-8-5-7-18(13-20)26(37)15-25-22-14-21(39-4)12-11-19(22)16-31(2,3)35-25/h5-14H,15-16H2,1-4H3,(H,34,38).

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 560.03 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91505227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).