[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid

C17H17N4O7P — CID 101157734

IUPAC[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid
SMILESC[C@H](N[C@@H](c1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccccc1
InChIInChI=1S/C17H17N4O7P/c1-9(10-5-3-2-4-6-10)18-17(29(26,27)28)12-7-11(21(24)25)8-13-14(12)20-16(23)15(22)19-13/h2-9,17-18H,1H3,(H,19,22)(H,20,23)(H2,26,27,28)/t9-,17+/m0/s1
InChIKeyNZZJCJMILAZTBL-HUTHGQBESA-N
MW420.32 g/mol
LogP1.65
Rot. Bonds6

About [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid

[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid (PubChem CID 101157734) has the molecular formula C17H17N4O7P and a molecular weight of 420.32 g/mol. Its IUPAC name is [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid
PubChem CID101157734
Molecular FormulaC17H17N4O7P
Molecular Weight420.32 g/mol
Exact Mass420.08
IUPAC Name[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid
SMILESC[C@H](N[C@@H](c1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccccc1
InChIInChI=1S/C17H17N4O7P/c1-9(10-5-3-2-4-6-10)18-17(29(26,27)28)12-7-11(21(24)25)8-13-14(12)20-16(23)15(22)19-13/h2-9,17-18H,1H3,(H,19,22)(H,20,23)(H2,26,27,28)/t9-,17+/m0/s1
InChIKeyNZZJCJMILAZTBL-HUTHGQBESA-N
XLogP1.65
TPSA178.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid?
The IUPAC name of [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid (CID 101157734) is [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid.
What is the SMILES notation for [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid?
The canonical SMILES for [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid is C[C@H](N[C@@H](c1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccccc1.
What is the InChIKey of [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid?
The InChIKey is NZZJCJMILAZTBL-HUTHGQBESA-N. The full InChI is InChI=1S/C17H17N4O7P/c1-9(10-5-3-2-4-6-10)18-17(29(26,27)28)12-7-11(21(24)25)8-13-14(12)20-16(23)15(22)19-13/h2-9,17-18H,1H3,(H,19,22)(H,20,23)(H2,26,27,28)/t9-,17+/m0/s1.
What are the key properties of [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid?
[(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid has a molecular weight of 420.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid is sourced from PubChem (CID 101157734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).