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

C13H16F2N2 — CID 113325806

IUPAC6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
SMILESFc1cc(F)c2c(c1)NC1(CCCC1)CCN2
InChIInChI=1S/C13H16F2N2/c14-9-7-10(15)12-11(8-9)17-13(5-6-16-12)3-1-2-4-13/h7-8,16-17H,1-6H2
InChIKeyPDILHXQTNQGIOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.51
Rot. Bonds

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

6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane] (PubChem CID 113325806) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane].

Molecular Properties

Compound Name6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
PubChem CID113325806
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
SMILESFc1cc(F)c2c(c1)NC1(CCCC1)CCN2
InChIInChI=1S/C13H16F2N2/c14-9-7-10(15)12-11(8-9)17-13(5-6-16-12)3-1-2-4-13/h7-8,16-17H,1-6H2
InChIKeyPDILHXQTNQGIOE-UHFFFAOYSA-N
XLogP3.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 115510189
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
7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 83002006
6-bromo-7-fluorospiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclopentane]
CID 116739882
5,7-difluorospiro[1,2-dihydroindole-3,1'-cycloheptane]
CID 106701866
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
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
6-methylspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 115554350
7-fluorospiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
CID 79295591
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'-cyclopentane]?
The IUPAC name of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane] (CID 113325806) is 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane].
What is the SMILES notation for 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]?
The canonical SMILES for 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane] is Fc1cc(F)c2c(c1)NC1(CCCC1)CCN2.
What is the InChIKey of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]?
The InChIKey is PDILHXQTNQGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-9-7-10(15)12-11(8-9)17-13(5-6-16-12)3-1-2-4-13/h7-8,16-17H,1-6H2.
What are the key properties of 6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]?
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane] has a molecular weight of 238.28 g/mol, XLogP of 3.51, 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'-cyclopentane] is sourced from PubChem (CID 113325806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).