methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C30H33FN6O6 — CID 59460836

About methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460836) has the molecular formula C30H33FN6O6 and a molecular weight of 592.63 g/mol. Its IUPAC name is methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 59460836
• Molecular Formula: C30H33FN6O6
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.24
• IUPAC Name: methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: CCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)OC)(CC4)CC5)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C30H33FN6O6/c1-3-36-21-12-18(4-5-23(21)43-16-24(36)38)14-32-26(39)20-13-22(37-25(35-20)19(31)15-34-37)27(40)33-17-29-6-9-30(10-7-29,11-8-29)28(41)42-2/h4-5,12-13,15H,3,6-11,14,16-17H2,1-2H3,(H,32,39)(H,33,40)
• InChIKey: GJLGKAIVVQQWIT-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460836) is methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is CCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)OC)(CC4)CC5)n4ncc(F)c4n3)cc21.

What is the InChIKey of methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is GJLGKAIVVQQWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O6/c1-3-36-21-12-18(4-5-23(21)43-16-24(36)38)14-32-26(39)20-13-22(37-25(35-20)19(31)15-34-37)27(40)33-17-29-6-9-30(10-7-29,11-8-29)28(41)42-2/h4-5,12-13,15H,3,6-11,14,16-17H2,1-2H3,(H,32,39)(H,33,40).

What are the key properties of methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 592.63 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).