(4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

C18H23N2O6P — CID 22838112

About (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

(4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (PubChem CID 22838112) has the molecular formula C18H23N2O6P and a molecular weight of 394.36 g/mol. Its IUPAC name is (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-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-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
• PubChem CID: 22838112
• Molecular Formula: C18H23N2O6P
• Molecular Weight: 394.36 g/mol
• Exact Mass: 394.13
• IUPAC Name: (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN2C(=O)CC[C@H](P(=O)(O)CCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C18H23N2O6P/c21-16-9-8-15(27(25,26)12-10-13-5-2-1-3-6-13)17(22)20-14(18(23)24)7-4-11-19(16)20/h1-3,5-6,14-15H,4,7-12H2,(H,23,24)(H,25,26)/t14-,15-/m0/s1
• InChIKey: MXXMVKUXPMJJLM-GJZGRUSLSA-N
• XLogP: 1.48
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.36
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-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-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (CID 22838112) is (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-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-[hydroxy(2-phenylethyl)phosphoryl]-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-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is O=C(O)[C@@H]1CCCN2C(=O)CC[C@H](P(=O)(O)CCc3ccccc3)C(=O)N12.

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

The InChIKey is MXXMVKUXPMJJLM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N2O6P/c21-16-9-8-15(27(25,26)12-10-13-5-2-1-3-6-13)17(22)20-14(18(23)24)7-4-11-19(16)20/h1-3,5-6,14-15H,4,7-12H2,(H,23,24)(H,25,26)/t14-,15-/m0/s1.

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

(4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid has a molecular weight of 394.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[hydroxy(2-phenylethyl)phosphoryl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is sourced from PubChem (CID 22838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).