ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C22H24N2O5 — CID 3245682

IUPACethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1c(OC)cccc12
InChIInChI=1S/C22H24N2O5/c1-4-28-20(25)17-18-15-11-8-12-16(27-3)19(15)29-22(17,2)24(21(26)23-18)13-14-9-6-5-7-10-14/h5-12,17-18H,4,13H2,1-3H3,(H,23,26)
InChIKeyNDVKPDKVBTWJQB-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.25
Rot. Bonds5

About ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 3245682) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID3245682
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1c(OC)cccc12
InChIInChI=1S/C22H24N2O5/c1-4-28-20(25)17-18-15-11-8-12-16(27-3)19(15)29-22(17,2)24(21(26)23-18)13-14-9-6-5-7-10-14/h5-12,17-18H,4,13H2,1-3H3,(H,23,26)
InChIKeyNDVKPDKVBTWJQB-UHFFFAOYSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 3245682) is ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)C1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1c(OC)cccc12.
What is the InChIKey of ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is NDVKPDKVBTWJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-28-20(25)17-18-15-11-8-12-16(27-3)19(15)29-22(17,2)24(21(26)23-18)13-14-9-6-5-7-10-14/h5-12,17-18H,4,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-benzyl-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 3245682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).