4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H30FN7O8 — CID 90839918

About 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 90839918) has the molecular formula C30H30FN7O8 and a molecular weight of 635.61 g/mol. Its IUPAC name is 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 90839918
• Molecular Formula: C30H30FN7O8
• Molecular Weight: 635.61 g/mol
• Exact Mass: 635.21
• IUPAC Name: 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2c(=O)onc2n1)C12CCC(C(=O)O)(CC1)CC2
• InChI: InChI=1S/C30H30FN7O8/c1-14(29-4-7-30(8-5-29,9-6-29)26(43)44)35-24(41)18-11-19(38-27(36-18)37-46-28(38)45)25(42)34-12-15-2-3-17(31)16(10-15)13-33-21-20(32)22(39)23(21)40/h2-3,10-11,14,33H,4-9,12-13,32H2,1H3,(H,34,42)(H,35,41)(H,43,44)
• InChIKey: QLGFOQMWVXHMHZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 228.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 90839918) is 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2c(=O)onc2n1)C12CCC(C(=O)O)(CC1)CC2.

What is the InChIKey of 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is QLGFOQMWVXHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O8/c1-14(29-4-7-30(8-5-29,9-6-29)26(43)44)35-24(41)18-11-19(38-27(36-18)37-46-28(38)45)25(42)34-12-15-2-3-17(31)16(10-15)13-33-21-20(32)22(39)23(21)40/h2-3,10-11,14,33H,4-9,12-13,32H2,1H3,(H,34,42)(H,35,41)(H,43,44).

What are the key properties of 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 635.61 g/mol, XLogP of 1.09, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 90839918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).