2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

C18H15FN4O4 — CID 144532621

About 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 144532621) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• PubChem CID: 144532621
• Molecular Formula: C18H15FN4O4
• Molecular Weight: 370.34 g/mol
• Exact Mass: 370.11
• IUPAC Name: 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• SMILES: Cc1nc2cc(C=O)nn2c(-c2cc3c(cc2F)OCCN3)c1CC(=O)O
• InChI: InChI=1S/C18H15FN4O4/c1-9-11(6-17(25)26)18(23-16(21-9)4-10(8-24)22-23)12-5-14-15(7-13(12)19)27-3-2-20-14/h4-5,7-8,20H,2-3,6H2,1H3,(H,25,26)
• InChIKey: RCPJNKCWCYNFMR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.34
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The IUPAC name of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 144532621) is 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The canonical SMILES for 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2cc(C=O)nn2c(-c2cc3c(cc2F)OCCN3)c1CC(=O)O.

What is the InChIKey of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The InChIKey is RCPJNKCWCYNFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-9-11(6-17(25)26)18(23-16(21-9)4-10(8-24)22-23)12-5-14-15(7-13(12)19)27-3-2-20-14/h4-5,7-8,20H,2-3,6H2,1H3,(H,25,26).

What are the key properties of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 370.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 144532621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).