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

C13H17BrN2O — CID 113310341

IUPAC7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
SMILESBrc1ccc2c(c1)NCC1(CCOCC1)CN2
InChIInChI=1S/C13H17BrN2O/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
InChIKeyHZUIVEASEZYVTN-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.08
Rot. Bonds

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

7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] (PubChem CID 113310341) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane].

Molecular Properties

Compound Name7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
PubChem CID113310341
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
SMILESBrc1ccc2c(c1)NCC1(CCOCC1)CN2
InChIInChI=1S/C13H17BrN2O/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
InChIKeyHZUIVEASEZYVTN-UHFFFAOYSA-N
XLogP3.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-bromospiro[2,4-dihydro-1H-quinoxaline-3,4'-oxane]
CID 115293412
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 115440802
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429330
7-bromo-1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115098978
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452187
6-bromo-4-fluorospiro[1,2-dihydroindole-3,4'-oxane]
CID 156632845
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
7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099440

Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The IUPAC name of 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] (CID 113310341) is 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane].
What is the SMILES notation for 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The canonical SMILES for 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] is Brc1ccc2c(c1)NCC1(CCOCC1)CN2.
What is the InChIKey of 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
The InChIKey is HZUIVEASEZYVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/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-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]?
7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] has a molecular weight of 297.20 g/mol, XLogP of 3.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane] is sourced from PubChem (CID 113310341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).