3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C46H47FN6O9 — CID 142856806

About 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142856806) has the molecular formula C46H47FN6O9 and a molecular weight of 846.91 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142856806
• Molecular Formula: C46H47FN6O9
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.34
• IUPAC Name: 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1)c1ccc2c(c1)OCO2.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccc(F)cc3)C3CC3)c(=O)c2=O)c1O
• InChI: InChI=1S/C23H22FN3O4.C23H25N3O5/c1-27(2)23(31)15-4-3-5-16(20(15)28)25-18-19(22(30)21(18)29)26-17(12-6-7-12)13-8-10-14(24)11-9-13;1-4-15(13-8-9-19-20(10-13)31-12-30-19)24-17-11-18(27)21(17)25-16-7-5-6-14(22(16)28)23(29)26(2)3/h3-5,8-12,17,25-26,28H,6-7H2,1-2H3;5-10,15,24-25,28H,4,11-12H2,1-3H3/t;15-/m.1/s1
• InChIKey: QXCSSTWJYGORPH-DYYGGQLPSA-N
• XLogP: 6.30
• TPSA: 198.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142856806) is 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1)c1ccc2c(c1)OCO2.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccc(F)cc3)C3CC3)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is QXCSSTWJYGORPH-DYYGGQLPSA-N. The full InChI is InChI=1S/C23H22FN3O4.C23H25N3O5/c1-27(2)23(31)15-4-3-5-16(20(15)28)25-18-19(22(30)21(18)29)26-17(12-6-7-12)13-8-10-14(24)11-9-13;1-4-15(13-8-9-19-20(10-13)31-12-30-19)24-17-11-18(27)21(17)25-16-7-5-6-14(22(16)28)23(29)26(2)3/h3-5,8-12,17,25-26,28H,6-7H2,1-2H3;5-10,15,24-25,28H,4,11-12H2,1-3H3/t;15-/m.1/s1.

What are the key properties of 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 846.91 g/mol, XLogP of 6.30, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142856806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).