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

C27H27ClFN3O5 — CID 46926715

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

3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 46926715) has the molecular formula C27H27ClFN3O5 and a molecular weight of 527.98 g/mol. Its IUPAC name is 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 46926715
• Molecular Formula: C27H27ClFN3O5
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.16
• IUPAC Name: 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• SMILES: CCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
• InChI: InChI=1S/C27H27ClFN3O5/c1-4-19-14-32(26(35)31-18-7-8-21(29)20(28)12-18)22-9-5-16(11-23(22)37-19)17-6-10-24(30-13-17)36-15-27(2,3)25(33)34/h5-13,19H,4,14-15H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: MIDYUMSSUHBBIK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	6.24
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-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 46926715) is 3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-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-ethyl-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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CCC1CN(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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The InChIKey is MIDYUMSSUHBBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O5/c1-4-19-14-32(26(35)31-18-7-8-21(29)20(28)12-18)22-9-5-16(11-23(22)37-19)17-6-10-24(30-13-17)36-15-27(2,3)25(33)34/h5-13,19H,4,14-15H2,1-3H3,(H,31,35)(H,33,34).

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

3-[[5-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 527.98 g/mol, XLogP of 6.24, 7 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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).