5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C19H21ClN4OSi — CID 10810112

IUPAC5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(C#C[Si](C)(C)C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C19H21ClN4OSi/c1-6-24-17-14(11-13(12-21-17)9-10-26(3,4)5)19(25)23(2)15-7-8-16(20)22-18(15)24/h7-8,11-12H,6H2,1-5H3
InChIKeyGBPVNHXDMWRPJE-UHFFFAOYSA-N
MW384.94 g/mol
LogP4.11
Rot. Bonds1

About 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 10810112) has the molecular formula C19H21ClN4OSi and a molecular weight of 384.94 g/mol. Its IUPAC name is 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID10810112
Molecular FormulaC19H21ClN4OSi
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(C#C[Si](C)(C)C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C19H21ClN4OSi/c1-6-24-17-14(11-13(12-21-17)9-10-26(3,4)5)19(25)23(2)15-7-8-16(20)22-18(15)24/h7-8,11-12H,6H2,1-5H3
InChIKeyGBPVNHXDMWRPJE-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 10810112) is 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(C#C[Si](C)(C)C)cc2C(=O)N(C)c2ccc(Cl)nc21.
What is the InChIKey of 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is GBPVNHXDMWRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OSi/c1-6-24-17-14(11-13(12-21-17)9-10-26(3,4)5)19(25)23(2)15-7-8-16(20)22-18(15)24/h7-8,11-12H,6H2,1-5H3.
What are the key properties of 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 384.94 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-9-methyl-13-(2-trimethylsilylethynyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 10810112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).