tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

C14H19FN2O2 — CID 25417641

IUPACtert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2cc(F)ccc2C1
InChIInChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-8-11(15)5-4-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyLIRWIFCVEHXSFC-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.99
Rot. Bonds

About tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (PubChem CID 25417641) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
PubChem CID25417641
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Nametert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2cc(F)ccc2C1
InChIInChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-8-11(15)5-4-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyLIRWIFCVEHXSFC-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate 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 tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (CID 25417641) is tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCNc2cc(F)ccc2C1.
What is the InChIKey of tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The InChIKey is LIRWIFCVEHXSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-8-11(15)5-4-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 25417641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).