7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]

C13H17FN2O — CID 115440802

IUPAC7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
SMILESFc1ccc2c(c1)NCC1(CCOCC1)CN2
InChIInChI=1S/C13H17FN2O/c14-10-1-2-11-12(7-10)16-9-13(8-15-11)3-5-17-6-4-13/h1-2,7,15-16H,3-6,8-9H2
InChIKeySEXQYMQBXZERRY-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.46
Rot. Bonds

About 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]

7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] (PubChem CID 115440802) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane].

Molecular Properties

Compound Name7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
PubChem CID115440802
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
SMILESFc1ccc2c(c1)NCC1(CCOCC1)CN2
InChIInChI=1S/C13H17FN2O/c14-10-1-2-11-12(7-10)16-9-13(8-15-11)3-5-17-6-4-13/h1-2,7,15-16H,3-6,8-9H2
InChIKeySEXQYMQBXZERRY-UHFFFAOYSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] with MolForge

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Related Compounds

7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 113310341
6-fluorospiro[1,2-dihydroindole-3,4'-oxane];hydrochloride
CID 131637863
5-fluorospiro[1,2-dihydroindole-3,2'-oxetane]
CID 171545165
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452187
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
5-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
CID 79689653
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
6-[(4-fluorophenyl)methyl]spiro[1,2-dihydropyrrolo[3,2-b]pyridine-3,4'-oxane]
CID 169100791
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 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The IUPAC name of 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] (CID 115440802) is 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane].
What is the SMILES notation for 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The canonical SMILES for 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] is Fc1ccc2c(c1)NCC1(CCOCC1)CN2.
What is the InChIKey of 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The InChIKey is SEXQYMQBXZERRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-10-1-2-11-12(7-10)16-9-13(8-15-11)3-5-17-6-4-13/h1-2,7,15-16H,3-6,8-9H2.
What are the key properties of 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] has a molecular weight of 236.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] is sourced from PubChem (CID 115440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).