(4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

C20H28N3O6P — CID 22838093

About (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

(4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (PubChem CID 22838093) has the molecular formula C20H28N3O6P and a molecular weight of 437.43 g/mol. Its IUPAC name is (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
• PubChem CID: 22838093
• Molecular Formula: C20H28N3O6P
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.17
• IUPAC Name: (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
• SMILES: COP(=O)(CCc1ccc(N)cc1)C[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
• InChI: InChI=1S/C20H28N3O6P/c1-29-30(28,12-10-14-4-7-16(21)8-5-14)13-15-6-9-18(24)22-11-2-3-17(20(26)27)23(22)19(15)25/h4-5,7-8,15,17H,2-3,6,9-13,21H2,1H3,(H,26,27)/t15-,17+,30?/m1/s1
• InChIKey: UGFBTOHUTWDYNG-TVHYEVSSSA-N
• XLogP: 1.97
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?

The IUPAC name of (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (CID 22838093) is (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid.

What is the SMILES notation for (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?

The canonical SMILES for (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is COP(=O)(CCc1ccc(N)cc1)C[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O.

What is the InChIKey of (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?

The InChIKey is UGFBTOHUTWDYNG-TVHYEVSSSA-N. The full InChI is InChI=1S/C20H28N3O6P/c1-29-30(28,12-10-14-4-7-16(21)8-5-14)13-15-6-9-18(24)22-11-2-3-17(20(26)27)23(22)19(15)25/h4-5,7-8,15,17H,2-3,6,9-13,21H2,1H3,(H,26,27)/t15-,17+,30?/m1/s1.

What are the key properties of (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?

(4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid has a molecular weight of 437.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[[2-(4-aminophenyl)ethyl-methoxyphosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is sourced from PubChem (CID 22838093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).