methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C26H28N2O6 — CID 45206856

IUPACmethyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2
InChIInChI=1S/C26H28N2O6/c1-32-26(31)25-21-12-13-27(23(29)11-10-19-7-3-2-4-8-19)14-15-28(21)24(30)17-22(25)34-18-20-9-5-6-16-33-20/h2-4,7-8,17,20H,5-6,9,12-16,18H2,1H3
InChIKeyKQLJUSOTOZKBPB-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.02
Rot. Bonds4

About methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 45206856) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID45206856
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namemethyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2
InChIInChI=1S/C26H28N2O6/c1-32-26(31)25-21-12-13-27(23(29)11-10-19-7-3-2-4-8-19)14-15-28(21)24(30)17-22(25)34-18-20-9-5-6-16-33-20/h2-4,7-8,17,20H,5-6,9,12-16,18H2,1H3
InChIKeyKQLJUSOTOZKBPB-UHFFFAOYSA-N
XLogP2.02
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-(2,3-difluorobenzoyl)-9-[[(2R)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42500977
methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-[[(2S)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26401059
N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42375744
methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42367685
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-[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-[(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
2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
CID 113386241
N-[2-(oxan-2-ylmethoxy)phenyl]but-2-ynamide
CID 167985248
methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42483827
8,9-dimethoxy-1-methyl-2-(oxan-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118610055
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159

Frequently Asked Questions

What is the IUPAC name of methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 45206856) is methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2.
What is the InChIKey of methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is KQLJUSOTOZKBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-32-26(31)25-21-12-13-27(23(29)11-10-19-7-3-2-4-8-19)14-15-28(21)24(30)17-22(25)34-18-20-9-5-6-16-33-20/h2-4,7-8,17,20H,5-6,9,12-16,18H2,1H3.
What are the key properties of methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(3-phenylprop-2-ynoyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 45206856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).