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-carboxylic acid

C20H18N2O3 — CID 126637795

IUPAC3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2-c2c1cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-20(2)15-10-16(19(23)24)22(12-13-6-4-3-5-7-13)18(15)14-8-9-21-11-17(14)25-20/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyDHNWLOUUZOCFNZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.92
Rot. Bonds3

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 126637795) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
PubChem CID126637795
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCC1(C)Oc2cnccc2-c2c1cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-20(2)15-10-16(19(23)24)22(12-13-6-4-3-5-7-13)18(15)14-8-9-21-11-17(14)25-20/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyDHNWLOUUZOCFNZ-UHFFFAOYSA-N
XLogP3.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 126637795) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CC1(C)Oc2cnccc2-c2c1cc(C(=O)O)n2Cc1ccccc1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is DHNWLOUUZOCFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-20(2)15-10-16(19(23)24)22(12-13-6-4-3-5-7-13)18(15)14-8-9-21-11-17(14)25-20/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 126637795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).