methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C26H27N3O7 — CID 42341177

IUPACmethyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1c(OC)cccc1OC)CC2
InChIInChI=1S/C26H27N3O7/c1-33-19-7-4-8-20(34-2)24(19)25(31)28-11-9-18-23(26(32)35-3)21(14-22(30)29(18)13-12-28)36-16-17-6-5-10-27-15-17/h4-8,10,14-15H,9,11-13,16H2,1-3H3
InChIKeyVECKUKZQQUBENB-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.32
Rot. Bonds7

About methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42341177) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42341177
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Namemethyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1c(OC)cccc1OC)CC2
InChIInChI=1S/C26H27N3O7/c1-33-19-7-4-8-20(34-2)24(19)25(31)28-11-9-18-23(26(32)35-3)21(14-22(30)29(18)13-12-28)36-16-17-6-5-10-27-15-17/h4-8,10,14-15H,9,11-13,16H2,1-3H3
InChIKeyVECKUKZQQUBENB-UHFFFAOYSA-N
XLogP2.32
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-(3-chlorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42321041
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-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171545
methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171164
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
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42480066
methyl 7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42485339
methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26350284
methyl 3-(3-methylbutyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169096
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-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42367685

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42341177) is methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1c(OC)cccc1OC)CC2.
What is the InChIKey of methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is VECKUKZQQUBENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-33-19-7-4-8-20(34-2)24(19)25(31)28-11-9-18-23(26(32)35-3)21(14-22(30)29(18)13-12-28)36-16-17-6-5-10-27-15-17/h4-8,10,14-15H,9,11-13,16H2,1-3H3.
What are the key properties of methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).