3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C26H25ClFN3O5 — CID 58577869

About 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 58577869) has the molecular formula C26H25ClFN3O5 and a molecular weight of 513.95 g/mol. Its IUPAC name is 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 58577869
• Molecular Formula: C26H25ClFN3O5
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.15
• IUPAC Name: 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• SMILES: CC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
• InChI: InChI=1S/C26H25ClFN3O5/c1-15-13-31(25(34)30-18-6-7-20(28)19(27)11-18)21-8-4-16(10-22(21)36-15)17-5-9-23(29-12-17)35-14-26(2,3)24(32)33/h4-12,15H,13-14H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: BKJJMXSAWCNXTB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 58577869) is 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1.

What is the InChIKey of 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The InChIKey is BKJJMXSAWCNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O5/c1-15-13-31(25(34)30-18-6-7-20(28)19(27)11-18)21-8-4-16(10-22(21)36-15)17-5-9-23(29-12-17)35-14-26(2,3)24(32)33/h4-12,15H,13-14H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 513.95 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58577869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).