N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid

C23H28ClFN6O4 — CID 145018853

About N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid

N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid (PubChem CID 145018853) has the molecular formula C23H28ClFN6O4 and a molecular weight of 506.97 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid
• PubChem CID: 145018853
• Molecular Formula: C23H28ClFN6O4
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.18
• IUPAC Name: N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid
• SMILES: CN(CC(=O)O)Cc1ccc2c(c1)C[C@H](CN=C(N)N)C2.NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C15H22N4O2.C8H6ClFN2O2/c1-19(9-14(20)21)8-10-2-3-12-5-11(6-13(12)4-10)7-18-15(16)17;9-5-2-1-4(3-6(5)10)12-8(14)7(11)13/h2-4,11H,5-9H2,1H3,(H,20,21)(H4,16,17,18);1-3H,(H2,11,13)(H,12,14)/t11-;/m1./s1
• InChIKey: FSCICNZIDKOQKP-RFVHGSKJSA-N
• XLogP: 1.09
• TPSA: 177.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid?

The IUPAC name of N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid (CID 145018853) is N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid.

What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid?

The canonical SMILES for N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc2c(c1)C[C@H](CN=C(N)N)C2.NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.

What is the InChIKey of N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid?

The InChIKey is FSCICNZIDKOQKP-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H22N4O2.C8H6ClFN2O2/c1-19(9-14(20)21)8-10-2-3-12-5-11(6-13(12)4-10)7-18-15(16)17;9-5-2-1-4(3-6(5)10)12-8(14)7(11)13/h2-4,11H,5-9H2,1H3,(H,20,21)(H4,16,17,18);1-3H,(H2,11,13)(H,12,14)/t11-;/m1./s1.

What are the key properties of N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid?

N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid has a molecular weight of 506.97 g/mol, XLogP of 1.09, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 145018853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).