methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C15H25N2O7P — CID 22838120

IUPACmethyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCCOP(=O)(OCC)[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C15H25N2O7P/c1-4-23-25(21,24-5-2)12-8-9-13(18)16-10-6-7-11(15(20)22-3)17(16)14(12)19/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyZDHDHFIBWWJHFZ-RYUDHWBXSA-N
MW376.35 g/mol
LogP1.32
Rot. Bonds6

About methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 22838120) has the molecular formula C15H25N2O7P and a molecular weight of 376.35 g/mol. Its IUPAC name is methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID22838120
Molecular FormulaC15H25N2O7P
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Namemethyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCCOP(=O)(OCC)[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C15H25N2O7P/c1-4-23-25(21,24-5-2)12-8-9-13(18)16-10-6-7-11(15(20)22-3)17(16)14(12)19/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyZDHDHFIBWWJHFZ-RYUDHWBXSA-N
XLogP1.32
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,7S)-7-[[ethoxy(3-phenylpropyl)phosphoryl]methyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 22838123
methyl (10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxylate
CID 59947238
(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
tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 70393484
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 14300224
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 13341517
methyl (2S)-1-[(1R,2E)-1-diethoxyphosphoryl-2-hydroxyiminopropyl]pyrrolidine-2-carboxylate
CID 16741921
(10S)-10-acetyl-2-hydroxy-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-1,5-dione
CID 59960958

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 22838120) is methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is CCOP(=O)(OCC)[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is ZDHDHFIBWWJHFZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25N2O7P/c1-4-23-25(21,24-5-2)12-8-9-13(18)16-10-6-7-11(15(20)22-3)17(16)14(12)19/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 376.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 22838120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).