6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]

C13H16F2N2 — CID 115434710

IUPAC6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
SMILESFc1ccc2c(c1F)NCC1(CCCC1)CN2
InChIInChI=1S/C13H16F2N2/c14-9-3-4-10-12(11(9)15)17-8-13(7-16-10)5-1-2-6-13/h3-4,16-17H,1-2,5-8H2
InChIKeyKQZQGIKJNFGXTC-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.36
Rot. Bonds

About 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]

6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] (PubChem CID 115434710) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
PubChem CID115434710
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
SMILESFc1ccc2c(c1F)NCC1(CCCC1)CN2
InChIInChI=1S/C13H16F2N2/c14-9-3-4-10-12(11(9)15)17-8-13(7-16-10)5-1-2-6-13/h3-4,16-17H,1-2,5-8H2
InChIKeyKQZQGIKJNFGXTC-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
4,5-difluoro-3,3-dimethyl-1,2-dihydroindole
CID 58386473
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide
CID 115099644

Frequently Asked Questions

What is the IUPAC name of 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The IUPAC name of 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] (CID 115434710) is 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane].
What is the SMILES notation for 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The canonical SMILES for 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] is Fc1ccc2c(c1F)NCC1(CCCC1)CN2.
What is the InChIKey of 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The InChIKey is KQZQGIKJNFGXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-9-3-4-10-12(11(9)15)17-8-13(7-16-10)5-1-2-6-13/h3-4,16-17H,1-2,5-8H2.
What are the key properties of 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] has a molecular weight of 238.28 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] is sourced from PubChem (CID 115434710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).