methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C23H28N2O6 — CID 42367685

IUPACmethyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOCC(=O)N1CCc2c(C(=O)OC)c(OCCCc3ccccc3)cc(=O)n2CC1
InChIInChI=1S/C23H28N2O6/c1-29-16-21(27)24-11-10-18-22(23(28)30-2)19(15-20(26)25(18)13-12-24)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
InChIKeyCOHWQLFUHRHZTI-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.68
Rot. Bonds8

About methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42367685) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42367685
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOCC(=O)N1CCc2c(C(=O)OC)c(OCCCc3ccccc3)cc(=O)n2CC1
InChIInChI=1S/C23H28N2O6/c1-29-16-21(27)24-11-10-18-22(23(28)30-2)19(15-20(26)25(18)13-12-24)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
InChIKeyCOHWQLFUHRHZTI-UHFFFAOYSA-N
XLogP1.68
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169461
methyl 3-benzyl-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755626
methyl 7-oxo-3-(oxolane-2-carbonyl)-9-(3-pyridin-4-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45215132
methyl 3-[3-(3-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42449682
methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 30852249
methyl 3-ethyl-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757687
methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26402199
methyl 3-[2-(2-fluorophenyl)acetyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45250042
methyl 3-(2-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405
methyl 3-(4-ethenylbenzoyl)-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42370073
methyl 3-[(2R)-2-morpholin-4-ylpropanoyl]-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29149476
methyl 3-(1-ethylpyrazole-4-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42407870

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42367685) is methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COCC(=O)N1CCc2c(C(=O)OC)c(OCCCc3ccccc3)cc(=O)n2CC1.
What is the InChIKey of methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is COHWQLFUHRHZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-16-21(27)24-11-10-18-22(23(28)30-2)19(15-20(26)25(18)13-12-24)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3.
What are the key properties of methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42367685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).