tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate

C23H23FN6O6 — CID 59460650

About tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate

tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate (PubChem CID 59460650) has the molecular formula C23H23FN6O6 and a molecular weight of 498.47 g/mol. Its IUPAC name is tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
• PubChem CID: 59460650
• Molecular Formula: C23H23FN6O6
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.17
• IUPAC Name: tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C23H23FN6O6/c1-23(2,3)36-19(32)10-26-22(34)16-7-15(29-20-13(24)9-27-30(16)20)21(33)25-8-12-4-5-17-14(6-12)28-18(31)11-35-17/h4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31)
• InChIKey: BUCPTPIWLJRAQF-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate (CID 59460650) is tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate?

The InChIKey is BUCPTPIWLJRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O6/c1-23(2,3)36-19(32)10-26-22(34)16-7-15(29-20-13(24)9-27-30(16)20)21(33)25-8-12-4-5-17-14(6-12)28-18(31)11-35-17/h4-7,9H,8,10-11H2,1-3H3,(H,25,33)(H,26,34)(H,28,31).

What are the key properties of tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate?

tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate has a molecular weight of 498.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate is sourced from PubChem (CID 59460650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).