6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]

C12H14F2N2 — CID 115510189

IUPAC6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
SMILESFc1cc(F)c2c(c1)NC1(CCC1)CCN2
InChIInChI=1S/C12H14F2N2/c13-8-6-9(14)11-10(7-8)16-12(2-1-3-12)4-5-15-11/h6-7,15-16H,1-5H2
InChIKeyZLNFNVLBOMJXBP-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.12
Rot. Bonds

About 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]

6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] (PubChem CID 115510189) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane].

Molecular Properties

Compound Name6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
PubChem CID115510189
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
SMILESFc1cc(F)c2c(c1)NC1(CCC1)CCN2
InChIInChI=1S/C12H14F2N2/c13-8-6-9(14)11-10(7-8)16-12(2-1-3-12)4-5-15-11/h6-7,15-16H,1-5H2
InChIKeyZLNFNVLBOMJXBP-UHFFFAOYSA-N
XLogP3.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] with MolForge

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Related Compounds

6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
CID 113325806
7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 103594604
6,8-difluorospiro[1,3-dihydroquinoline-2,4'-azocane]-4-one
CID 155573888
6-propan-2-yloxyspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 113393610
7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 83002006
3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115510199
5,7-difluoro-2,3-dihydro-1H-indole;hydrochloride
CID 71303632
5,7-difluorospiro[1,3-dihydroquinoline-4,1'-cyclobutane]-2-one
CID 132502235
6-bromo-7-fluorospiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclopentane]
CID 116739882
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
5,7-difluorospiro[1,2-dihydroindole-3,1'-cycloheptane]
CID 106701866
5,7-difluoro-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene
CID 115510185

Frequently Asked Questions

What is the IUPAC name of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The IUPAC name of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] (CID 115510189) is 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane].
What is the SMILES notation for 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The canonical SMILES for 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] is Fc1cc(F)c2c(c1)NC1(CCC1)CCN2.
What is the InChIKey of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
The InChIKey is ZLNFNVLBOMJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c13-8-6-9(14)11-10(7-8)16-12(2-1-3-12)4-5-15-11/h6-7,15-16H,1-5H2.
What are the key properties of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]?
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] has a molecular weight of 224.25 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane] is sourced from PubChem (CID 115510189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).