9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C14H18N2OSi — CID 11345942

IUPAC9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC[Si](C)(C)C#Cc1cccc2c1NCCNC2=O
InChIInChI=1S/C14H18N2OSi/c1-18(2,3)10-7-11-5-4-6-12-13(11)15-8-9-16-14(12)17/h4-6,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyFAJGCMRAOUXNPN-UHFFFAOYSA-N
MW258.40 g/mol
LogP2.07
Rot. Bonds

About 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 11345942) has the molecular formula C14H18N2OSi and a molecular weight of 258.40 g/mol. Its IUPAC name is 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID11345942
Molecular FormulaC14H18N2OSi
Molecular Weight258.40 g/mol
Exact Mass258.12
IUPAC Name9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC[Si](C)(C)C#Cc1cccc2c1NCCNC2=O
InChIInChI=1S/C14H18N2OSi/c1-18(2,3)10-7-11-5-4-6-12-13(11)15-8-9-16-14(12)17/h4-6,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyFAJGCMRAOUXNPN-UHFFFAOYSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 11345942) is 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is C[Si](C)(C)C#Cc1cccc2c1NCCNC2=O.
What is the InChIKey of 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is FAJGCMRAOUXNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OSi/c1-18(2,3)10-7-11-5-4-6-12-13(11)15-8-9-16-14(12)17/h4-6,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 258.40 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-trimethylsilylethynyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 11345942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).