2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid

C21H23FN4O5 — CID 173330220

IUPAC2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid
SMILESNN=Cc1ccc(C(O)C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O5/c22-16-9-7-15(8-10-16)20(23,19(30)31)21(24,17(28)2-1-11-27)18(29)14-5-3-13(4-6-14)12-26-25/h3-12,18,29H,1-2,23-25H2,(H,30,31)
InChIKeyCWKBAMJSQZNZRV-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.34
Rot. Bonds10

About 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid

2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid (PubChem CID 173330220) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid
PubChem CID173330220
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid
SMILESNN=Cc1ccc(C(O)C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O5/c22-16-9-7-15(8-10-16)20(23,19(30)31)21(24,17(28)2-1-11-27)18(29)14-5-3-13(4-6-14)12-26-25/h3-12,18,29H,1-2,23-25H2,(H,30,31)
InChIKeyCWKBAMJSQZNZRV-UHFFFAOYSA-N
XLogP0.34
TPSA182.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid?
The IUPAC name of 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid (CID 173330220) is 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid.
What is the SMILES notation for 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid?
The canonical SMILES for 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid is NN=Cc1ccc(C(O)C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid?
The InChIKey is CWKBAMJSQZNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c22-16-9-7-15(8-10-16)20(23,19(30)31)21(24,17(28)2-1-11-27)18(29)14-5-3-13(4-6-14)12-26-25/h3-12,18,29H,1-2,23-25H2,(H,30,31).
What are the key properties of 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid?
2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid has a molecular weight of 430.44 g/mol, XLogP of 0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 173330220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).