ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C19H25NO6 — CID 122451269

IUPACethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCN(C(=O)C1(COC)COC1)C2C
InChIInChI=1S/C19H25NO6/c1-4-25-17(21)14-5-6-15-13(2)20(7-8-26-16(15)9-14)18(22)19(10-23-3)11-24-12-19/h5-6,9,13H,4,7-8,10-12H2,1-3H3
InChIKeyURPMHJNVTMHODZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.81
Rot. Bonds5

About ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122451269) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122451269
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nameethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCCN(C(=O)C1(COC)COC1)C2C
InChIInChI=1S/C19H25NO6/c1-4-25-17(21)14-5-6-15-13(2)20(7-8-26-16(15)9-14)18(22)19(10-23-3)11-24-12-19/h5-6,9,13H,4,7-8,10-12H2,1-3H3
InChIKeyURPMHJNVTMHODZ-UHFFFAOYSA-N
XLogP1.81
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466685
ethyl 5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;N-hydroxy-5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methane
CID 157304252
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
CID 145134168
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 149378727
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080
ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
CID 122462245
ethyl (1S)-1-[methyl(2-morpholin-4-ylethyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 141293810
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122451269) is ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is CCOC(=O)c1ccc2c(c1)OCCN(C(=O)C1(COC)COC1)C2C.
What is the InChIKey of ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is URPMHJNVTMHODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-25-17(21)14-5-6-15-13(2)20(7-8-26-16(15)9-14)18(22)19(10-23-3)11-24-12-19/h5-6,9,13H,4,7-8,10-12H2,1-3H3.
What are the key properties of ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122451269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).