7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]

C12H15IN2 — CID 115447307

IUPAC7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESIc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H15IN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2
InChIKeyMSZOFXILPWFUIG-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.30
Rot. Bonds

About 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]

7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] (PubChem CID 115447307) has the molecular formula C12H15IN2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
PubChem CID115447307
Molecular FormulaC12H15IN2
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESIc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H15IN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2
InChIKeyMSZOFXILPWFUIG-UHFFFAOYSA-N
XLogP3.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452187
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'-cyclobutane]
CID 115447294
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452194
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 115440802
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
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-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The IUPAC name of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] (CID 115447307) is 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane].
What is the SMILES notation for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The canonical SMILES for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] is Ic1ccc2c(c1)NCC1(CCC1)CN2.
What is the InChIKey of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The InChIKey is MSZOFXILPWFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2.
What are the key properties of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] has a molecular weight of 314.17 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115447307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).