tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate

C14H17FN2O3 — CID 67000016

IUPACtert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)c2cccc(F)c21
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17-8-7-16-12(18)9-5-4-6-10(15)11(9)17/h4-6H,7-8H2,1-3H3,(H,16,18)
InChIKeyJHRHQAIFKBFLSR-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate

tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate (PubChem CID 67000016) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
PubChem CID67000016
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Nametert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)c2cccc(F)c21
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17-8-7-16-12(18)9-5-4-6-10(15)11(9)17/h4-6H,7-8H2,1-3H3,(H,16,18)
InChIKeyJHRHQAIFKBFLSR-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83762930
tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
CID 141022129
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 130003191
tert-butyl 6-tert-butyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84643816
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
CID 141022118
tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 66645678
methyl 7-fluoro-2,3-dihydroindole-1-carboxylate
CID 110725158
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate (CID 67000016) is tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)c2cccc(F)c21.
What is the InChIKey of tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?
The InChIKey is JHRHQAIFKBFLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17-8-7-16-12(18)9-5-4-6-10(15)11(9)17/h4-6H,7-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?
tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 67000016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).