ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate

C21H23N3O3S — CID 6040328

IUPACethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
SMILESCCO/C=N\n1c(Cc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C21H23N3O3S/c1-4-26-13-22-24-17(10-14-8-6-5-7-9-14)23-19-18(20(24)25)15-11-21(2,3)27-12-16(15)28-19/h5-9,13H,4,10-12H2,1-3H3/b22-13-
InChIKeyVODIIZRYKHJQQP-XKZIYDEJSA-N
MW397.50 g/mol
LogP3.73
Rot. Bonds5

About ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate

ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate (PubChem CID 6040328) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
PubChem CID6040328
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
SMILESCCO/C=N\n1c(Cc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C21H23N3O3S/c1-4-26-13-22-24-17(10-14-8-6-5-7-9-14)23-19-18(20(24)25)15-11-21(2,3)27-12-16(15)28-19/h5-9,13H,4,10-12H2,1-3H3/b22-13-
InChIKeyVODIIZRYKHJQQP-XKZIYDEJSA-N
XLogP3.73
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The IUPAC name of ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate (CID 6040328) is ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate.
What is the SMILES notation for ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The canonical SMILES for ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate is CCO/C=N\n1c(Cc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
The InChIKey is VODIIZRYKHJQQP-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-26-13-22-24-17(10-14-8-6-5-7-9-14)23-19-18(20(24)25)15-11-21(2,3)27-12-16(15)28-19/h5-9,13H,4,10-12H2,1-3H3/b22-13-.
What are the key properties of ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate?
ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate has a molecular weight of 397.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate is sourced from PubChem (CID 6040328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).