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

C23H33N2O6P — CID 22838123

IUPACmethyl (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
SMILESCCOP(=O)(CCCc1ccccc1)C[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C23H33N2O6P/c1-3-31-32(29,16-8-11-18-9-5-4-6-10-18)17-19-13-14-21(26)24-15-7-12-20(23(28)30-2)25(24)22(19)27/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3/t19-,20+,32?/m1/s1
InChIKeyHRHFMJQFJLVPSE-WTSOJDPFSA-N
MW464.50 g/mol
LogP3.25
Rot. Bonds9

About 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

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 (PubChem CID 22838123) has the molecular formula C23H33N2O6P and a molecular weight of 464.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID22838123
Molecular FormulaC23H33N2O6P
Molecular Weight464.50 g/mol
Exact Mass464.21
IUPAC Namemethyl (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
SMILESCCOP(=O)(CCCc1ccccc1)C[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C23H33N2O6P/c1-3-31-32(29,16-8-11-18-9-5-4-6-10-18)17-19-13-14-21(26)24-15-7-12-20(23(28)30-2)25(24)22(19)27/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3/t19-,20+,32?/m1/s1
InChIKeyHRHFMJQFJLVPSE-WTSOJDPFSA-N
XLogP3.25
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[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
(4S,7S)-7-[[(2R)-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-carboxylic acid;hydrobromide
CID 70394052
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394140
3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 13341498
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
CID 59457005
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(CCCc1ccccc1)C[C@H]1CCC(=O)N2CCC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of 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?
The InChIKey is HRHFMJQFJLVPSE-WTSOJDPFSA-N. The full InChI is InChI=1S/C23H33N2O6P/c1-3-31-32(29,16-8-11-18-9-5-4-6-10-18)17-19-13-14-21(26)24-15-7-12-20(23(28)30-2)25(24)22(19)27/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3/t19-,20+,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22838123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).