ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine

C26H33N3O7 — CID 142918081

IUPACethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
SMILESCCOC(=O)CC(C/C(O)=C/C(N)=O)c1ccc2c(c1)OCO2.CCc1ccc2c(n1)NCCCO2
InChIInChI=1S/C16H19NO6.C10H14N2O/c1-2-21-16(20)7-11(5-12(18)8-15(17)19)10-3-4-13-14(6-10)23-9-22-13;1-2-8-4-5-9-10(12-8)11-6-3-7-13-9/h3-4,6,8,11,18H,2,5,7,9H2,1H3,(H2,17,19);4-5H,2-3,6-7H2,1H3,(H,11,12)/b12-8-;
InChIKeyOEMTVOPJFLUHBL-JCTPKUEWSA-N
MW499.56 g/mol
LogP3.61
Rot. Bonds8

About ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine

ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine (PubChem CID 142918081) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine.

Molecular Properties

Compound Nameethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
PubChem CID142918081
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Nameethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
SMILESCCOC(=O)CC(C/C(O)=C/C(N)=O)c1ccc2c(c1)OCO2.CCc1ccc2c(n1)NCCCO2
InChIInChI=1S/C16H19NO6.C10H14N2O/c1-2-21-16(20)7-11(5-12(18)8-15(17)19)10-3-4-13-14(6-10)23-9-22-13;1-2-8-4-5-9-10(12-8)11-6-3-7-13-9/h3-4,6,8,11,18H,2,5,7,9H2,1H3,(H2,17,19);4-5H,2-3,6-7H2,1H3,(H,11,12)/b12-8-;
InChIKeyOEMTVOPJFLUHBL-JCTPKUEWSA-N
XLogP3.61
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine?
The IUPAC name of ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine (CID 142918081) is ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine.
What is the SMILES notation for ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine?
The canonical SMILES for ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine is CCOC(=O)CC(C/C(O)=C/C(N)=O)c1ccc2c(c1)OCO2.CCc1ccc2c(n1)NCCCO2.
What is the InChIKey of ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine?
The InChIKey is OEMTVOPJFLUHBL-JCTPKUEWSA-N. The full InChI is InChI=1S/C16H19NO6.C10H14N2O/c1-2-21-16(20)7-11(5-12(18)8-15(17)19)10-3-4-13-14(6-10)23-9-22-13;1-2-8-4-5-9-10(12-8)11-6-3-7-13-9/h3-4,6,8,11,18H,2,5,7,9H2,1H3,(H2,17,19);4-5H,2-3,6-7H2,1H3,(H,11,12)/b12-8-;.
What are the key properties of ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine?
ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine has a molecular weight of 499.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-amino-3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-oxohept-5-enoate;7-ethyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine is sourced from PubChem (CID 142918081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).