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

C17H23N3O3 — CID 125417095

IUPAC(3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCCC(CC)C(=O)N1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C17H23N3O3/c1-4-11(5-2)16(21)20-9-13-14(10-20)23-15-12(7-6-8-18-15)17(22)19(13)3/h6-8,11,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyBIOWPLBQDWQGHJ-KGLIPLIRSA-N
MW317.39 g/mol
LogP1.56
Rot. Bonds3

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

(3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 125417095) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-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)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID125417095
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCCC(CC)C(=O)N1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C17H23N3O3/c1-4-11(5-2)16(21)20-9-13-14(10-20)23-15-12(7-6-8-18-15)17(22)19(13)3/h6-8,11,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyBIOWPLBQDWQGHJ-KGLIPLIRSA-N
XLogP1.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-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)-5-(2-ethylbutanoyl)-8-methyl-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)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 125417095) is (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-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)-5-(2-ethylbutanoyl)-8-methyl-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)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CCC(CC)C(=O)N1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is BIOWPLBQDWQGHJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-11(5-2)16(21)20-9-13-14(10-20)23-15-12(7-6-8-18-15)17(22)19(13)3/h6-8,11,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
(3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 317.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-5-(2-ethylbutanoyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 125417095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).