7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]

C13H17BrN2 — CID 115099440

IUPAC7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESCN1CC2(CCC2)CNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2/c1-16-9-13(5-2-6-13)8-15-11-4-3-10(14)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyAZPXHPMXIAFQDH-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.48
Rot. Bonds

About 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]

7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] (PubChem CID 115099440) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
PubChem CID115099440
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESCN1CC2(CCC2)CNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2/c1-16-9-13(5-2-6-13)8-15-11-4-3-10(14)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyAZPXHPMXIAFQDH-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] with MolForge

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Related Compounds

7-bromo-1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115098978
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115099503
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
5,6-dimethylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115099504
6-methoxy-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099270
1-(7-bromo-2,2-dimethyl-3,4-dihydroquinoxalin-1-yl)ethanone
CID 84643123
1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
CID 115099795
7-bromo-4-ethylspiro[1,2-dihydroquinoxaline-3,1'-cyclobutane]
CID 115097468
7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 113310341
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429330
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]?
The IUPAC name of 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] (CID 115099440) is 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane].
What is the SMILES notation for 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]?
The canonical SMILES for 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] is CN1CC2(CCC2)CNc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]?
The InChIKey is AZPXHPMXIAFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-16-9-13(5-2-6-13)8-15-11-4-3-10(14)7-12(11)16/h3-4,7,15H,2,5-6,8-9H2,1H3.
What are the key properties of 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]?
7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] has a molecular weight of 281.20 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).