1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid

C26H25ClFN5O4 — CID 91103906

About 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 91103906) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 91103906
• Molecular Formula: C26H25ClFN5O4
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(CN4CCC(C(=O)O)C4)nc3)cc2O1
• InChI: InChI=1S/C26H25ClFN5O4/c1-15-12-33(26(36)31-21-4-3-19(27)9-20(21)28)22-5-2-16(8-23(22)37-15)18-10-29-24(30-11-18)14-32-7-6-17(13-32)25(34)35/h2-5,8-11,15,17H,6-7,12-14H2,1H3,(H,31,36)(H,34,35)
• InChIKey: APSGULBGJOOLNE-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 91103906) is 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(CN4CCC(C(=O)O)C4)nc3)cc2O1.

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

The InChIKey is APSGULBGJOOLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-15-12-33(26(36)31-21-4-3-19(27)9-20(21)28)22-5-2-16(8-23(22)37-15)18-10-29-24(30-11-18)14-32-7-6-17(13-32)25(34)35/h2-5,8-11,15,17H,6-7,12-14H2,1H3,(H,31,36)(H,34,35).

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

1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 525.97 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).