7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid

C21H22N2O3 — CID 69437247

IUPAC7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid
SMILESCCc1c(C(=O)O)c2c(c3nc(C)c(C)n13)OC(c1ccccc1)CC2
InChIInChI=1S/C21H22N2O3/c1-4-16-18(21(24)25)15-10-11-17(14-8-6-5-7-9-14)26-19(15)20-22-12(2)13(3)23(16)20/h5-9,17H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyZFDBJHXRBNQYNA-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.28
Rot. Bonds3

About 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid

7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid (PubChem CID 69437247) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid
PubChem CID69437247
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid
SMILESCCc1c(C(=O)O)c2c(c3nc(C)c(C)n13)OC(c1ccccc1)CC2
InChIInChI=1S/C21H22N2O3/c1-4-16-18(21(24)25)15-10-11-17(14-8-6-5-7-9-14)26-19(15)20-22-12(2)13(3)23(16)20/h5-9,17H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyZFDBJHXRBNQYNA-UHFFFAOYSA-N
XLogP4.28
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid with MolForge

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Related Compounds

(12R)-5-ethyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23729611
(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23729609
5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730962
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
CID 87834010
5-ethenyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23731080
ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
CID 69135072
2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
CID 87846358
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
CID 91324906
N,N,2-trimethyl-8-phenyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135096
5-(methoxymethyl)-2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole
CID 69135066
2-cyclopropyl-N,N,3-trimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135071

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid?
The IUPAC name of 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid (CID 69437247) is 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid.
What is the SMILES notation for 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid?
The canonical SMILES for 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid is CCc1c(C(=O)O)c2c(c3nc(C)c(C)n13)OC(c1ccccc1)CC2.
What is the InChIKey of 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid?
The InChIKey is ZFDBJHXRBNQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-16-18(21(24)25)15-10-11-17(14-8-6-5-7-9-14)26-19(15)20-22-12(2)13(3)23(16)20/h5-9,17H,4,10-11H2,1-3H3,(H,24,25).
What are the key properties of 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid?
7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid is sourced from PubChem (CID 69437247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).