(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate

C20H23NO6 — CID 166298383

IUPAC(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate
SMILESCCOC(=O)C12COC(COC(=O)c3ccc4c(c3)NC(=O)CCC4)(C1)C2
InChIInChI=1S/C20H23NO6/c1-2-25-18(24)19-9-20(10-19,27-11-19)12-26-17(23)14-7-6-13-4-3-5-16(22)21-15(13)8-14/h6-8H,2-5,9-12H2,1H3,(H,21,22)
InChIKeyZNHYAKFGPZIOLH-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.23
Rot. Bonds5

About (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate

(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate (PubChem CID 166298383) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate
PubChem CID166298383
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate
SMILESCCOC(=O)C12COC(COC(=O)c3ccc4c(c3)NC(=O)CCC4)(C1)C2
InChIInChI=1S/C20H23NO6/c1-2-25-18(24)19-9-20(10-19,27-11-19)12-26-17(23)14-7-6-13-4-3-5-16(22)21-15(13)8-14/h6-8H,2-5,9-12H2,1H3,(H,21,22)
InChIKeyZNHYAKFGPZIOLH-UHFFFAOYSA-N
XLogP2.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 138039631
ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108808945
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848184
8-(4-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57076404
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
7-(2-propylpentanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82983985
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
prop-2-enyl 2,3-dihydro-1H-indene-5-carboxylate
CID 58125258
dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
CID 108784566
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate?
The IUPAC name of (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate (CID 166298383) is (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate.
What is the SMILES notation for (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate?
The canonical SMILES for (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate is CCOC(=O)C12COC(COC(=O)c3ccc4c(c3)NC(=O)CCC4)(C1)C2.
What is the InChIKey of (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate?
The InChIKey is ZNHYAKFGPZIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-2-25-18(24)19-9-20(10-19,27-11-19)12-26-17(23)14-7-6-13-4-3-5-16(22)21-15(13)8-14/h6-8H,2-5,9-12H2,1H3,(H,21,22).
What are the key properties of (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate?
(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate is sourced from PubChem (CID 166298383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).