(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

C19H19N3O4 — CID 125417395

IUPAC(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2O[C@H]2CN(C(=O)COc3ccccc3)C[C@H]21
InChIInChI=1S/C19H19N3O4/c1-21-15-10-22(17(23)12-25-13-6-3-2-4-7-13)11-16(15)26-18-14(19(21)24)8-5-9-20-18/h2-9,15-16H,10-12H2,1H3/t15-,16+/m1/s1
InChIKeyFNGZDMJDDJSVTN-CVEARBPZSA-N
MW353.38 g/mol
LogP1.20
Rot. Bonds3

About (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 125417395) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID125417395
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2O[C@H]2CN(C(=O)COc3ccccc3)C[C@H]21
InChIInChI=1S/C19H19N3O4/c1-21-15-10-22(17(23)12-25-13-6-3-2-4-7-13)11-16(15)26-18-14(19(21)24)8-5-9-20-18/h2-9,15-16H,10-12H2,1H3/t15-,16+/m1/s1
InChIKeyFNGZDMJDDJSVTN-CVEARBPZSA-N
XLogP1.20
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 125417395) is (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.
What is the SMILES notation for (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CN1C(=O)c2cccnc2O[C@H]2CN(C(=O)COc3ccccc3)C[C@H]21.
What is the InChIKey of (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is FNGZDMJDDJSVTN-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-21-15-10-22(17(23)12-25-13-6-3-2-4-7-13)11-16(15)26-18-14(19(21)24)8-5-9-20-18/h2-9,15-16H,10-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
(3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 353.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-8-methyl-5-(2-phenoxyacetyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 125417395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).