10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H22N2O3 — CID 4622790

IUPAC10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-3-24-17-11-7-10-15-16-12-20(2,25-18(15)17)22(19(23)21-16)13-14-8-5-4-6-9-14/h4-11,16H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyMTDJVEBIPUMVPJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.85
Rot. Bonds4

About 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 4622790) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID4622790
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-3-24-17-11-7-10-15-16-12-20(2,25-18(15)17)22(19(23)21-16)13-14-8-5-4-6-9-14/h4-11,16H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyMTDJVEBIPUMVPJ-UHFFFAOYSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 4622790) is 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1.
What is the InChIKey of 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is MTDJVEBIPUMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-24-17-11-7-10-15-16-12-20(2,25-18(15)17)22(19(23)21-16)13-14-8-5-4-6-9-14/h4-11,16H,3,12-13H2,1-2H3,(H,21,23).
What are the key properties of 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 338.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 4622790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).