methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate

C21H20N2O3 — CID 126638068

IUPACmethyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccccc1)-c1ccncc1OC2(C)C
InChIInChI=1S/C21H20N2O3/c1-21(2)16-11-17(20(24)25-3)23(13-14-7-5-4-6-8-14)19(16)15-9-10-22-12-18(15)26-21/h4-12H,13H2,1-3H3
InChIKeyAEEUSHXLKUGKQV-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.01
Rot. Bonds3

About methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate

methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 126638068) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID126638068
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(n1Cc1ccccc1)-c1ccncc1OC2(C)C
InChIInChI=1S/C21H20N2O3/c1-21(2)16-11-17(20(24)25-3)23(13-14-7-5-4-6-8-14)19(16)15-9-10-22-12-18(15)26-21/h4-12H,13H2,1-3H3
InChIKeyAEEUSHXLKUGKQV-UHFFFAOYSA-N
XLogP4.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The IUPAC name of methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate (CID 126638068) is methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate.
What is the SMILES notation for methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The canonical SMILES for methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate is COC(=O)c1cc2c(n1Cc1ccccc1)-c1ccncc1OC2(C)C.
What is the InChIKey of methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is AEEUSHXLKUGKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2)16-11-17(20(24)25-3)23(13-14-7-5-4-6-8-14)19(16)15-9-10-22-12-18(15)26-21/h4-12H,13H2,1-3H3.
What are the key properties of methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 126638068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).