13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione

C14H21N7O4 — CID 126707268

IUPAC13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione
SMILESC=C1N(C)CC(=O)NC(=O)NC(=O)NCc2nnc(o2)C(CC)N1C
InChIInChI=1S/C14H21N7O4/c1-5-9-12-19-18-11(25-12)6-15-13(23)17-14(24)16-10(22)7-20(3)8(2)21(9)4/h9H,2,5-7H2,1,3-4H3,(H3,15,16,17,22,23,24)
InChIKeyZXEMHYTXFQCKQL-UHFFFAOYSA-N
MW351.37 g/mol
LogP-0.10
Rot. Bonds1

About 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione

13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione (PubChem CID 126707268) has the molecular formula C14H21N7O4 and a molecular weight of 351.37 g/mol. Its IUPAC name is 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione.

Molecular Properties

Compound Name13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione
PubChem CID126707268
Molecular FormulaC14H21N7O4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione
SMILESC=C1N(C)CC(=O)NC(=O)NC(=O)NCc2nnc(o2)C(CC)N1C
InChIInChI=1S/C14H21N7O4/c1-5-9-12-19-18-11(25-12)6-15-13(23)17-14(24)16-10(22)7-20(3)8(2)21(9)4/h9H,2,5-7H2,1,3-4H3,(H3,15,16,17,22,23,24)
InChIKeyZXEMHYTXFQCKQL-UHFFFAOYSA-N
XLogP-0.10
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione?
The IUPAC name of 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione (CID 126707268) is 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione.
What is the SMILES notation for 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione?
The canonical SMILES for 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione is C=C1N(C)CC(=O)NC(=O)NC(=O)NCc2nnc(o2)C(CC)N1C.
What is the InChIKey of 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione?
The InChIKey is ZXEMHYTXFQCKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O4/c1-5-9-12-19-18-11(25-12)6-15-13(23)17-14(24)16-10(22)7-20(3)8(2)21(9)4/h9H,2,5-7H2,1,3-4H3,(H3,15,16,17,22,23,24).
What are the key properties of 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione?
13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione has a molecular weight of 351.37 g/mol, XLogP of -0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione is sourced from PubChem (CID 126707268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).